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name Structure Reference Source Properties Activities Metabolism

Chlorhexidine

AlkaPlorer ID: AK001667

Synonym: None

IUPAC Name: 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine

Structure

SMILES: N=C(NCCCCCCNC(=N)NC(=N)NC1=CC=C(Cl)C=C1)NC(=N)NC1=CC=C(Cl)C=C1

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InChI: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

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InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Rhazya stricta Rhazya Apocynaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 505.4580000000002

TPSA？: 167.58

MolLogP？: 4.175280000000002

Number of H-Donors: 10

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acanthamoeba castellanii Acanthamoeba castellanii IC50 1562.5 nM 10.1128/aac.00355-07
Acanthamoeba castellanii Acanthamoeba castellanii Inhibition nan % 10.1016/j.ejmech.2019.111575
Acanthamoeba polyphaga Acanthamoeba polyphaga IC50 3125.0 nM 10.1128/aac.00355-07
Acinetobacter baumannii Acinetobacter baumannii MIC 16.0 ug.mL-1 10.1128/aac.00748-09
Acinetobacter baumannii Acinetobacter baumannii MIC 32.0 ug.mL-1 10.1128/aac.00748-09
Acinetobacter baumannii Acinetobacter baumannii Ratio 2.0 None 10.1128/aac.00748-09
Actinomyces naeslundii Actinomyces naeslundii PBI 19.2 None 10.1021/jm00377a014
Actinomyces viscosus Actinomyces viscosus Concentration 1.6 mM 10.1021/jm00377a014
Actinomyces viscosus Actinomyces viscosus MBC 0.5 ug ml-1 10.1021/jm00384a035
Actinomyces viscosus Actinomyces viscosus PBI 19.2 None 10.1021/jm00118a030
Actinomyces viscosus Actinomyces viscosus PBI 19.2 None 10.1021/jm00377a014
Aggregatibacter actinomycetemcomitans Aggregatibacter actinomycetemcomitans MBC 0.5 ug ml-1 10.1021/jm00384a035
Bacillus anthracis Anthrax lethal factor Potency 31622.8 nM None
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Potency 44668.4 nM None
Bacillus subtilis Bacillus subtilis MIC 1.0 ug.mL-1 10.1016/j.ejmech.2020.113100
Bacillus subtilis Bacillus subtilis MIC 1.5 ug.mL-1 10.1016/j.ejmech.2022.114632
Bacillus subtilis Bacillus subtilis MIC 2.0 ug.mL-1 10.1016/j.bmc.2020.115905
Burkholderia cepacia Burkholderia cepacia Activity 500.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Candida albicans Candida albicans IC50 21800.0 nM 10.1021/acs.jmedchem.6b01203
Candida albicans Candida albicans Inhibition 49.9 % 10.1016/j.bmcl.2016.01.082
Candida albicans Candida albicans MIC 1.5 ug.mL-1 10.1128/aac.00860-09
Candida albicans (strain WO-1) (Yeast) ATP-dependent molecular chaperone HSP82 EC50 2128.0 nM None
Candida albicans (strain WO-1) (Yeast) ATP-dependent molecular chaperone HSP82 EC50 150000.0 nM None
Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast) Serine/threonine-protein phosphatase EC50 180000.0 nM None
Chlorocebus sabaeus Vero CC50 8430.0 nM None
Enterococcus faecalis Enterococcus faecalis Activity 160.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Escherichia coli Escherichia coli Activity 20.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Escherichia coli Escherichia coli Activity 80.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Escherichia coli Escherichia coli FC 5.0 None 10.1039/C0MD00247J
Escherichia coli Escherichia coli MIC 0.5 ug.mL-1 10.1021/jm00377a014
Escherichia coli Escherichia coli MIC 1.0 ug.mL-1 10.1016/j.bmc.2020.115905
Escherichia coli Escherichia coli MIC 1.0 ug.mL-1 10.1016/j.ejmech.2020.113100
Escherichia coli Escherichia coli MIC 1.0 ug.mL-1 10.1021/jm00377a014
Escherichia coli Escherichia coli MIC 1.5 ug.mL-1 10.1016/j.ejmech.2022.114632
Escherichia coli Escherichia coli MIC 2.0 ug.mL-1 10.1128/aac.00748-09
Escherichia coli Escherichia coli MIC 4.0 ug.mL-1 10.1128/aac.00748-09
Escherichia coli Escherichia coli Ratio 2.0 None 10.1128/aac.00748-09
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 4098.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 600.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 607.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 4342.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 2400.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 1800.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-synuclein Potency 15848.9 nM None
Homo sapiens Androgen Receptor Potency 39810.7 nM None
Homo sapiens Androgen Receptor Potency 44668.4 nM None
Homo sapiens Arachidonate 15-lipoxygenase Potency 39810.7 nM None
Homo sapiens Arachidonate 15-lipoxygenase, type II Potency 12589.3 nM None
Homo sapiens Ataxin-2 Potency 14125.4 nM None
Homo sapiens Ataxin-2 Potency 31622.8 nM None
Homo sapiens Beta-1 adrenergic receptor AC50 1400.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 6499.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-glucocerebrosidase Potency 6309.6 nM None
Homo sapiens Beta-glucocerebrosidase Potency 14125.4 nM None
Homo sapiens Beta-glucocerebrosidase Potency 16343.3 nM None
Homo sapiens Beta-glucocerebrosidase Potency 25118.9 nM None
Homo sapiens Bile acid receptor FXR Potency 50118.7 nM None
Homo sapiens Bile salt export pump AC50 170000.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 3073.5 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Casein kinase I epsilon IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Cellular tumor antigen p53 Potency 7.9 nM None
Homo sapiens Cellular tumor antigen p53 Potency 70794.6 nM None
Homo sapiens Cholecystokinin A receptor AC50 15900.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclin-dependent kinase 5/CDK5 activator 1 IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Cyclooxygenase-2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 15848.93 nM None
Homo sapiens Cytochrome P450 2C19 AC50 7943.28 nM None
Homo sapiens Cytochrome P450 2C19 Potency 7943.3 nM None
Homo sapiens Cytochrome P450 2C9 AC50 15848.93 nM None
Homo sapiens Cytochrome P450 2C9 Potency 15848.9 nM None
Homo sapiens Cytochrome P450 2D6 AC50 7943.28 nM None
Homo sapiens Cytochrome P450 2D6 Potency 7943.3 nM None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 Potency 31622.8 nM None
Homo sapiens Delta opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens DNA polymerase kappa Potency 21192.3 nM None
Homo sapiens DNA repair protein RAD52 homolog AC50 1700.0 nM None
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 4200.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 3200.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 3000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dual specificity protein kinase CLK2 IC50 9165.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Dual specificity protein kinase CLK3 IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Dual specificity protein kinase CLK4 IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Dual-specificity tyrosine-phosphorylation regulated kinase 1A IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Dual-specificity tyrosine-phosphorylation regulated kinase 2 IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Dual-specificity tyrosine-phosphorylation regulated kinase 3 IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Dual specificity tyrosine-phosphorylation-regulated kinase 4 IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Dual specificty protein kinase CLK1 IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens Endothelin receptor ET-A Activity 79.0 % 10.1021/np900287e
Homo sapiens Endothelin receptor ET-A Activity 100.0 % 10.1021/np900287e
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha Potency 39810.7 nM None
Homo sapiens Estrogen receptor alpha Potency 50118.7 nM None
Homo sapiens Fibroblast CC50 6.32 ug.mL-1 10.1016/j.ejmech.2020.113100
Homo sapiens Flap endonuclease 1 Potency 50118.7 nM None
Homo sapiens Geminin Potency 29092.9 nM None
Homo sapiens Geminin Potency 33498.3 nM None
Homo sapiens Ghrelin receptor AC50 1000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon-like peptide 1 receptor Potency 10000.0 nM None
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor Potency 354.8 nM None
Homo sapiens Glucocorticoid receptor Potency 44668.4 nM None
Homo sapiens Glutathione reductase Ki 192000.0 nM 10.1021/jm050027z
Homo sapiens Glutathione reductase Ki' 210.0 uM 10.1021/jm050027z
Homo sapiens Glycogen synthase kinase-3 beta IC50 10000.0 nM 10.1021/acs.jmedchem.2c02068
Homo sapiens HEK293 CC50 7.28 ug.mL-1 10.1016/j.ejmech.2020.113100
Homo sapiens Hepatocyte nuclear factor 4-alpha IC50 23461.0 nM None
Homo sapiens HepG2 IC50 relative 4600.0 nM 10.6019/EOS300108
Homo sapiens HERG AC50 16293.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG Potency 28183.8 nM None
Homo sapiens Histamine H1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -31.73 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 0.25 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 12589.3 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 14125.4 nM None
Homo sapiens Huntingtin Potency 14125.4 nM None
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 31622.8 nM None
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 51735.2 nM None
Homo sapiens Interleukin-8 Potency 74978.0 nM None
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 14581.0 nM None
Homo sapiens Kappa opioid receptor AC50 3993.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Lymphoblastoid cell Potency 15848.9 nM None
Homo sapiens Lymphoblastoid cell Potency 31622.8 nM None
Homo sapiens Lymphoblastoid cell Potency 39810.7 nM None
Homo sapiens Lymphoblastoid cell Potency 50118.7 nM None
Homo sapiens Lysine-specific demethylase 4A Potency 39810.7 nM None
Homo sapiens MAP kinase ERK2 Potency 25118.9 nM None
Homo sapiens Matrix metalloproteinase-2 IC50 7630.0 nM 10.1016/j.bmcl.2009.12.059
Homo sapiens Matrix metalloproteinase 9 IC50 7630.0 nM 10.1016/j.bmcl.2009.12.059
Homo sapiens Melanocortin receptor 3 AC50 490.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 271.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 IC50 1997.0 nM None
Homo sapiens Monoamine oxidase A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 784.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug and toxin extrusion protein 1 IC50 700.0 nM 10.1021/jm301302s
Homo sapiens Multidrug and toxin extrusion protein 1 Inhibition 86.0 % 10.1021/jm301302s
Homo sapiens Multidrug and toxin extrusion protein 2 IC50 500.0 nM 10.1021/jm301302s
Homo sapiens Mu opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 12999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 14000.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 7799.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 2200.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 Activity 81.0 % 10.1021/np900287e
Homo sapiens Neuropeptide Y receptor type 1 Activity 100.0 % 10.1021/np900287e
Homo sapiens Norepinephrine transporter AC50 409.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 17228.9 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 23109.3 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 24336.5 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 33491.5 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 76958.8 nM None
Homo sapiens Nuclear factor NF-kappa-B p105 subunit Potency 50118.7 nM None
Homo sapiens Nuclear receptor ROR-gamma Potency 26603.2 nM None
Homo sapiens Paired box protein Pax-8 AC50 5690.0 nM None
Homo sapiens Perilipin-1 IC50 2312.0 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 44668.4 nM None
Homo sapiens Peroxisome proliferator-activated receptor delta Potency 63095.7 nM None
Homo sapiens Phosphodiesterase 3A AC50 10999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens POU domain, class 2, transcription factor 1 Inhibition 99.2 % 10.1021/acs.jmedchem.2c01075
Homo sapiens POU domain, class 2, transcription factor 2 Inhibition 104.8 % 10.1021/acs.jmedchem.2c01075
Homo sapiens Pregnane X receptor AC50 3700.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 35.5 nM None
Homo sapiens Prelamin-A/C Potency 1778.3 nM None
Homo sapiens Progesterone receptor AC50 21899.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Putative hexokinase HKDC1 IC50 8990.0 nM None
Homo sapiens Putative hexokinase HKDC1 IC50 80000.0 nM None
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 100000.0 nM None
Homo sapiens Retinoid X receptor alpha Potency 44668.4 nM None
Homo sapiens Retinoid X receptor alpha Potency 50118.7 nM None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 8300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 1833.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 683.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 1264.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 5400.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 5900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 1000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier family 22 member 1 IC50 210.0 nM 10.1021/jm301302s
Homo sapiens Solute carrier family 22 member 2 IC50 400.0 nM 10.1021/jm301302s
Homo sapiens Solute carrier family 22 member 3 IC50 410.0 nM 10.1021/jm301302s
Homo sapiens Solute carrier family 22 member 3 Inhibition 98.4 % 10.1021/acs.jmedchem.2c01075
Homo sapiens Sphingomyelin phosphodiesterase Potency 89125.1 nM None
Homo sapiens Synaptojanin-1 IC50 15900.0 nM None
Homo sapiens Synaptojanin-2 IC50 10000.0 nM None
Homo sapiens TAR DNA-binding protein 43 Potency 25118.9 nM None
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thyroid hormone receptor beta-1 Potency 44668.4 nM None
Homo sapiens Thyroid hormone receptor beta-1 Potency 50118.7 nM None
Homo sapiens Thyroid stimulating hormone receptor Potency 15848.9 nM None
Homo sapiens Transcriptional regulator ERG Potency 5623.4 nM None
Homo sapiens Transcriptional regulator ERG Potency 112201.8 nM None
Homo sapiens Type-1 angiotensin II receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 12995.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 16360.1 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 18837.5 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 26608.6 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 19952.6 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 39810.7 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 56234.1 nM None
Homo sapiens Ubiquitin-conjugating enzyme E2 N IC50 2197.0 nM None
Homo sapiens Ubiquitin-conjugating enzyme E2 N IC50 3012.0 nM None
Homo sapiens Vasopressin V1a receptor AC50 14700.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 3900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vitamin D receptor Potency 44668.4 nM None
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase Inhibition 50.0 % 10.1021/jm990322h
Klebsiella pneumoniae Klebsiella pneumoniae MIC 2.0 ug.mL-1 10.1016/j.bmc.2020.115905
Klebsiella pneumoniae Klebsiella pneumoniae MIC 3.9 ug.mL-1 10.1021/jm00377a014
Lactiplantibacillus plantarum Lactiplantibacillus plantarum MIC 10.0 ug.mL-1 10.1021/acs.jnatprod.1c01093
Micrococcus luteus Micrococcus luteus MIC 0.5 ug.mL-1 10.1016/j.ejmech.2020.113100
Mus musculus Bcl-2-related protein A1 IC50 20000.0 nM None
Mus musculus HT-22 IC50 5600.0 nM 10.1021/acs.jmedchem.2c02068
Mus musculus Nuclear receptor ROR-gamma Potency 3548.1 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 12589.3 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 15848.9 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 35481.3 nM None
Photinus pyralis Luciferin 4-monooxygenase Potency 40533.4 nM None
Plasmodium falciparum Plasmodium falciparum Potency 151.0 nM None
Plasmodium falciparum Plasmodium falciparum Potency 207.9 nM None
Plasmodium falciparum Plasmodium falciparum Potency 329.4 nM None
Plasmodium falciparum Plasmodium falciparum Potency 849.2 nM None
Porphyromonas gingivalis Porphyromonas gingivalis MBC 0.05 ug ml-1 10.1021/jm00384a035
Porphyromonas gingivalis Porphyromonas gingivalis MBC 31.3 uM 10.1021/acs.jnatprod.9b01045
Porphyromonas gingivalis Porphyromonas gingivalis MIC 0.312 ug.mL-1 10.1021/np9901579
Porphyromonas gingivalis Porphyromonas gingivalis MIC 4.0 ug.mL-1 10.1016/j.bmcl.2014.10.039
Porphyromonas gingivalis Porphyromonas gingivalis MIC 6000.0 nM 10.1016/j.ejmech.2007.11.001
Porphyromonas gingivalis Porphyromonas gingivalis MIC 15600.0 nM 10.1021/acs.jnatprod.9b01045
Proteus mirabilis Proteus mirabilis MIC 15.6 ug.mL-1 10.1021/jm00377a014
Providencia stuartii Providencia stuartii MIC 0.0007 ug.mL-1 10.1016/j.ejmech.2021.113726
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity 100.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity 160.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity nan None 10.1128/aac.01072-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 0.625 ug.mL-1 10.1128/aac.01072-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 1.25 ug.mL-1 10.1128/aac.01072-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 2.5 ug.mL-1 10.1128/aac.01072-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 4.0 ug.mL-1 10.1016/j.bmc.2020.115905
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 4.0 ug.mL-1 10.1016/j.ejmech.2020.113100
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 5.0 ug.mL-1 10.1128/aac.01072-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 10.0 ug.mL-1 10.1128/aac.01072-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 15.6 ug.mL-1 10.1021/jm00377a014
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 20.0 ug.mL-1 10.1128/aac.01072-08
Pseudomonas aeruginosa Pseudomonas aeruginosa MIC 50.0 ug.mL-1 10.1128/aac.01072-08
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus INS1 AC50 4674.0 nM None
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Potency 44668.4 nM None
Rattus norvegicus Peripheral myelin protein 22 Potency 32196.8 nM None
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 17782.8 nM None
Saccharomyces cerevisiae S288c CAAX prenyl protease 2 AC50 5694.0 nM None
Serratia marcescens Serratia marcescens Activity 40.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -6.49 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.08739 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.27 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index -0.07742 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Activity 3.0 deltalog10CFU/ml 10.1021/acs.jmedchem.5b01129
Staphylococcus aureus Staphylococcus aureus Activity 100.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Staphylococcus aureus Staphylococcus aureus Activity 160.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Staphylococcus aureus Staphylococcus aureus FC 2.5 None 10.1039/C0MD00247J
Staphylococcus aureus Staphylococcus aureus FC 8.0 None 10.1128/aac.00430-07
Staphylococcus aureus Staphylococcus aureus MIC 0.2 ug.mL-1 10.1021/jm00377a014
Staphylococcus aureus Staphylococcus aureus MIC 2.0 ug.mL-1 10.1016/j.bmc.2020.115905
Staphylococcus aureus Staphylococcus aureus MIC 2.0 ug.mL-1 10.1016/j.ejmech.2020.113100
Staphylococcus aureus Staphylococcus aureus MIC 2.5 ug.mL-1 10.1021/acs.jnatprod.1c01093
Staphylococcus aureus Staphylococcus aureus MIC50 0.31 ug.mL-1 10.1128/aac.00430-07
Staphylococcus aureus Staphylococcus aureus MIC90 0.63 ug.mL-1 10.1128/aac.00430-07
Staphylococcus epidermidis Staphylococcus epidermidis Activity 0.0 CFU/ml 10.1021/acs.jnatprod.5b00833
Staphylococcus epidermidis Staphylococcus epidermidis Activity 1.3 10'6CFU/ml 10.1021/acs.jnatprod.5b00833
Staphylococcus epidermidis Staphylococcus epidermidis Activity 4.0 10'3CFU/ml 10.1021/acs.jnatprod.5b00833
Staphylococcus epidermidis Staphylococcus epidermidis Activity 7.0 log10CFU/ml 10.1021/acs.jnatprod.5b00833
Staphylococcus epidermidis Staphylococcus epidermidis Activity 40.0 ug ml-1 10.1016/S0960-894X(97)00297-7
Staphylococcus epidermidis Staphylococcus epidermidis Activity nan None 10.1021/acs.jnatprod.5b00833
Staphylococcus epidermidis Staphylococcus epidermidis Inhibition nan % 10.1021/acs.jnatprod.5b00833
Staphylococcus epidermidis Staphylococcus epidermidis MIC 1.0 ug.mL-1 10.1016/j.bmc.2020.115905
Streptococcus gordonii Streptococcus gordonii Inhibition 95.0 % 10.1128/aac.01391-09
Streptococcus mitis Streptococcus mitis Inhibition 95.0 % 10.1128/aac.01391-09
Streptococcus mutans Streptococcus mutans Activity nan None 10.1021/acs.jnatprod.1c01093
Streptococcus mutans Streptococcus mutans Concentration 3.2 mM 10.1021/jm00377a014
Streptococcus mutans Streptococcus mutans Inhibition 34.5 % 10.1128/aac.00999-06
Streptococcus mutans Streptococcus mutans Inhibition 93.6 % 10.1016/j.bmcl.2016.01.082
Streptococcus mutans Streptococcus mutans Inhibition 95.0 % 10.1128/aac.01391-09
Streptococcus mutans Streptococcus mutans Inhibition 103.5 % 10.1128/aac.00999-06
Streptococcus mutans Streptococcus mutans Inhibition nan % 10.1128/aac.01391-09
Streptococcus mutans Streptococcus mutans log(1/MIC) 5.22 None 10.1021/jm00190a006
Streptococcus mutans Streptococcus mutans log(1/MIC) 5.3 None 10.1021/jm00190a006
Streptococcus mutans Streptococcus mutans MIC 0.312 ug.mL-1 10.1021/np9901579
Streptococcus mutans Streptococcus mutans MIC 1.25 ug.mL-1 10.1021/acs.jnatprod.1c01093
Streptococcus mutans Streptococcus mutans MIC 2.0 ug.mL-1 10.1128/aac.00999-06
Streptococcus mutans Streptococcus mutans MIC 3000.0 nM 10.1016/j.ejmech.2007.11.001
Streptococcus mutans Streptococcus mutans Min plague Inhibitory 0.005 % 10.1021/jm00377a014
Streptococcus mutans Streptococcus mutans PBI 25.6 None 10.1021/jm00377a014
Streptococcus mutans Streptococcus mutans Plaque accum nan None 10.1021/jm00377a014
Streptococcus mutans Streptococcus mutans Staining potential nan None 10.1021/jm00377a014
Streptococcus oralis Streptococcus oralis Inhibition 95.0 % 10.1128/aac.01391-09
Streptococcus salivarius Streptococcus salivarius Inhibition 95.0 % 10.1128/aac.01391-09
Streptococcus sanguinis Streptococcus sanguinis Inhibition 95.0 % 10.1128/aac.01391-09
Streptococcus sanguinis Streptococcus sanguinis PBI 32.0 None 10.1021/jm00377a014
Streptococcus sobrinus Streptococcus sobrinus MBC 2.0 uM 10.1021/acs.jnatprod.9b01045
Streptococcus sobrinus Streptococcus sobrinus MBC 3.2 mM 10.1021/jm00118a030
Streptococcus sobrinus Streptococcus sobrinus MIC 2000.0 nM 10.1021/acs.jnatprod.9b01045
Streptococcus sobrinus Streptococcus sobrinus PBI 25.6 None 10.1021/jm00118a030
Treponema denticola Treponema denticola MIC 2.2 ug.mL-1 10.1021/acs.jnatprod.1c01093
Trypanosoma brucei brucei Trypanosoma brucei brucei EC50 530.0 nM 10.1021/acs.jmedchem.7b00405
Trypanosoma brucei brucei Trypanosoma brucei brucei EC50 670.0 nM 10.1021/acs.jmedchem.7b00405
Trypanosoma cruzi Cruzipain Potency 31622.8 nM None
Trypanosoma cruzi Cruzipain Potency 39810.7 nM None
Trypanosoma cruzi Trypanothione reductase Ki 2000.0 nM 10.1021/jm050027z
None ADMET LD50 1260.0 mg.kg-1 10.1016/j.ejmech.2020.113100
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity LTKB_BD DILI severity score nan None 10.1016/j.drudis.2011.05.007
None HSF (VGS) CC50 5.48 ug.mL-1 10.1016/j.bmc.2020.115905
None Molecular identity unknown Potency 39810.7 nM None
None Molecular identity unknown Potency 42163.2 nM None
None NON-PROTEIN TARGET EC50 321.0 nM 10.1016/j.bmcl.2016.11.036
None NON-PROTEIN TARGET EC50 349.0 nM 10.1016/j.bmcl.2016.11.036
None NON-PROTEIN TARGET EC50 410.0 nM 10.1021/acsmedchemlett.6b00276
None NON-PROTEIN TARGET EC50 430.0 nM 10.1021/acsmedchemlett.6b00276
None NON-PROTEIN TARGET EC50 440.0 nM 10.1016/j.bmcl.2016.11.036
None NON-PROTEIN TARGET EC50 321366.05 nM 10.1016/j.bmcl.2016.11.036
None NON-PROTEIN TARGET EC50 349945.17 nM 10.1016/j.bmcl.2016.11.036
None NON-PROTEIN TARGET EC50 440554.86 nM 10.1016/j.bmcl.2016.11.036
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None No relevant target LogP 4.51 None 10.1016/j.ejmech.2020.113100
None No relevant target LogP 4.78 None 10.1021/jm00190a006
None No relevant target pKa 10.78 None 10.1021/jm00190a006
None No relevant target pKa 10.8 None 10.1016/j.ejmech.2021.113378
None Unchecked Ac50 39.81 uM None
None Unchecked AC50 5270.0 nM None
None Unchecked AC50 12250.0 nM None
None Unchecked AC50 12510.0 nM None
None Unchecked AC50 13610.0 nM None
None Unchecked AC50 13750.0 nM None
None Unchecked AC50 13860.0 nM None
None Unchecked AC50 15600.0 nM None
None Unchecked AC50 16380.0 nM None
None Unchecked AC50 20020.0 nM None
None Unchecked AC50 21590.0 nM None
None Unchecked AC50 33880.0 nM None
None Unchecked AC50 39810.7 nM None
None Unchecked CC50 5.12 ug.mL-1 10.1016/j.ejmech.2020.113100
None Unchecked EC50 178.0 nM None
None Unchecked EC50 649.0 nM None
None Unchecked EC50 2900.0 nM None
None Unchecked EC50 3910.0 nM None
None Unchecked EC50 6744.0 nM None
None Unchecked EC50 101482.0 nM None
None Unchecked Hepatotoxicity (acute) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked IC50 438.6 nM None
None Unchecked IC50 1345.5 nM None
None Unchecked IC50 1655.0 nM None
None Unchecked IC50 2803.1 nM None
None Unchecked IC50 3785.2 nM None
None Unchecked IC50 4022.0 nM None
None Unchecked IC50 4385.3 nM None
None Unchecked IC50 4580.1 nM None
None Unchecked IC50 5130.0 nM None
None Unchecked IC50 5163.1 nM None
None Unchecked IC50 5260.0 nM None
None Unchecked IC50 5354.0 nM None
None Unchecked IC50 5666.4 nM None
None Unchecked IC50 6707.2 nM None
None Unchecked IC50 9090.0 nM None
None Unchecked IC50 10000.0 nM None
None Unchecked IC50 10328.7 nM None
None Unchecked IC50 14630.0 nM None
None Unchecked IC50 14920.0 nM None
None Unchecked IC50 20000.0 nM None
None Unchecked IC50 25179.2 nM None
None Unchecked IC50 26202.73 nM None
None Unchecked IC50 31818.0 nM None
None Unchecked Potency 2511.9 nM None
None Unchecked Potency 7079.5 nM None
None Unchecked Potency 8912.5 nM None
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 12589.3 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 15848.9 nM None
None Unchecked Potency 18356.4 nM None
None Unchecked Potency 22387.2 nM None
None Unchecked Potency 28183.8 nM None
None Unchecked Potency 29092.9 nM None
None Unchecked Potency 31622.8 nM None
None Unchecked Potency 40533.4 nM None
None Unchecked Ratio 1.37 None 10.1016/j.bmc.2020.115905
None Unchecked Ratio 2.74 None 10.1016/j.bmc.2020.115905
None Unchecked Ratio 5.48 None 10.1016/j.bmc.2020.115905
None Unchecked Stain index 1.0 None 10.1021/jm00377a014

Metabolism Information