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3-(1H-1,3-benzodiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one

AlkaPlorer ID: AK028790

Synonym: None

IUPAC Name: 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one

Structure

SMILES: CCN(CC)C1=CC=C2C=C(C3=NC4=CC=CC=C4N3)C(=O)OC2=C1

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InChI: InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)

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InChIKey: GOLORTLGFDVFDW-UHFFFAOYSA-N

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Reference

PubChem CID: 94381

CAS: 12239-58-6

NPASS: NPC187145

COCONUT: CNP0080068

Properties Information

Molecule Weight: 333.3910000000001

TPSA？: 62.13

MolLogP？: 4.182500000000003

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus anthracis Anthrax lethal factor Potency 1584.9 nM None
Chlorocebus sabaeus Vero C1008 CC50 33000.0 nM 10.6019/CHEMBL4495565
Equus caballus Ferritin light chain Potency 25118.9 nM None
Homo sapiens Ataxin-2 Potency 794.3 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 145.8 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 183.6 nM None
Homo sapiens Breast cancer type 1 susceptibility protein Potency 125.9 nM None
Homo sapiens Caspase-1 Potency 158.5 nM None
Homo sapiens Caspase-7 Potency 158.5 nM None
Homo sapiens Cellular tumor antigen p53 Potency 316.2 nM None
Homo sapiens Cellular tumor antigen p53 Potency 398.1 nM None
Homo sapiens Chromobox protein homolog 1 Potency 12589.3 nM None
Homo sapiens DLD-1 IC50 70000.0 nM 10.1016/j.bmcl.2006.06.007
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3G Potency 3548.1 nM None
Homo sapiens DNA polymerase beta Potency 100000.0 nM None
Homo sapiens DNA polymerase eta Potency 7079.5 nM None
Homo sapiens DNA polymerase iota Potency 100000.0 nM None
Homo sapiens Eyes absent homolog 2 Potency 2511.9 nM None
Homo sapiens Geminin Potency 4109.5 nM None
Homo sapiens Geminin Potency 5173.5 nM None
Homo sapiens Glutaminase kidney isoform, mitochondrial Potency 12589.3 nM None
Homo sapiens Glycoprotein hormones alpha chain Potency 2238.7 nM None
Homo sapiens GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Potency 3981.1 nM None
Homo sapiens H9 CC50 50000.0 nM 10.1016/j.ejmech.2015.03.050
Homo sapiens HEK293 Potency 3162.3 nM None
Homo sapiens HeLa IC50 70000.0 nM 10.1016/j.bmcl.2006.06.007
Homo sapiens Hemoglobin beta chain Potency 794.3 nM None
Homo sapiens Histone-lysine N-methyltransferase MLL Potency 446.7 nM None
Homo sapiens HT-1080 EC50 50000.0 nM None
Homo sapiens Huntingtin Potency 316.2 nM None
Homo sapiens HUVEC IC50 9600.0 nM 10.1016/j.bmcl.2006.06.007
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 3162.3 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 1000.0 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 11220.2 nM None
Homo sapiens microRNA 21 Potency 3.7 nM None
Homo sapiens Microtubule-associated protein tau Potency 1584.9 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 707.9 nM None
Homo sapiens Muscleblind-like protein 1 Potency 7079.5 nM None
Homo sapiens Neuropeptide S receptor Potency 12589.3 nM None
Homo sapiens Niemann-Pick C1 protein Potency 281.8 nM None
Homo sapiens Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Potency 15101.4 nM None
Homo sapiens Prelamin-A/C Potency 1122.0 nM None
Homo sapiens Protein tyrosine kinase 2 beta IC50 2324.0 nM None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 2818.4 nM None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 125892.5 nM None
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 89125.1 nM None
Homo sapiens Ras-related protein Rab-9A Potency 100.0 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 1258.9 nM None
Homo sapiens Serine-protein kinase ATM Potency 4626.7 nM None
Homo sapiens Serine-protein kinase ATM Potency 8912.5 nM None
Homo sapiens Serine-protein kinase ATM Potency 29192.2 nM None
Homo sapiens Serine/threonine-protein kinase PLK1 Potency 26679.5 nM None
Homo sapiens SiHa IC50 62100.0 nM 10.1016/j.bmcl.2006.06.007
Homo sapiens Tumor susceptibility gene 101 protein Potency 15848.9 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 9200.0 nM None
Homo sapiens U-87 MG IC50 15000.0 nM 10.1016/j.bmcl.2006.06.007
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 1258.9 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 2 Potency 199.5 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 2 Potency 891.3 nM None
Homo sapiens Voltage-gated T-type calcium channel alpha-1H subunit EC50 434.0 nM None
Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 240.0 nM 10.1016/j.ejmech.2015.03.050
Mus musculus B16 IC50 12600.0 nM 10.1016/j.bmcl.2006.06.007
Mus musculus NIH3T3 IC50 9300.0 nM 10.1016/j.bmcl.2006.06.007
Mus musculus Nuclear receptor ROR-gamma Potency 2818.4 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 3965.0 nM None
Mus musculus Nuclear receptor ROR-gamma Potency 9959.7 nM None
Photinus pyralis Luciferin 4-monooxygenase EC50 200.0 nM None
Photinus pyralis Luciferin 4-monooxygenase IC50 120.0 nM 10.1021/jm701302v
Photinus pyralis Luciferin 4-monooxygenase IC50 240.0 nM 10.1021/jm701302v
Photinus pyralis Luciferin 4-monooxygenase IC50 380.0 nM 10.1021/jm701302v
Photinus pyralis Luciferin 4-monooxygenase IC50 400.0 nM 10.1021/jm701302v
Photinus pyralis Luciferin 4-monooxygenase IC50 14000.0 nM 10.1021/jm701302v
Photinus pyralis Luciferin 4-monooxygenase Inhibition 100.0 % 10.1021/jm701302v
Photinus pyralis Luciferin 4-monooxygenase Potency 39.8 nM None
Photinus pyralis Luciferin 4-monooxygenase Potency 75.7 nM None
Photuris pennsylvanica Luciferase Potency 10000.0 nM None
Plasmodium falciparum Plasmodium falciparum Potency 185.3 nM None
Plasmodium falciparum Plasmodium falciparum Potency 737.5 nM None
Pseudomonas aeruginosa Beta-lactamase IC50 3241.0 nM None
Pseudomonas aeruginosa Beta Lactamase IC50 2728.0 nM None
Salmonella choleraesuis (strain SC-B67) Beta-lactamase IC50 709.06 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 22.09 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 360.0 nM 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 relative 0.3531 uM 10.6019/EOS300033
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 16.31 % 10.6019/CHEMBL4495565
None ADMET Selectivity index 91.67 None 10.6019/CHEMBL4495565
None Nucleic Acid EC50 1060.0 nM None
None Unchecked EC50 281.0 nM None
None Unchecked FC 3.0 None 10.1016/j.ejmech.2015.03.050
None Unchecked IC50 5300.0 nM 10.1021/jm701302v
None Unchecked IC50 16000.0 nM 10.1021/jm701302v
None Unchecked Potency 158.5 nM None
None Unchecked Potency 410.0 nM None
None Unchecked Potency 560.0 nM None
None Unchecked Potency 1000.0 nM None
None Unchecked Potency 1584.9 nM None
None Unchecked Potency 1636.0 nM None
None Unchecked Potency 1778.3 nM None
None Unchecked Potency 2818.4 nM None
None Unchecked Potency 3981.1 nM None
None Unchecked Potency 4466.8 nM None
None Unchecked Potency 6309.6 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 18356.4 nM None

Metabolism Information