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name Structure Reference Source Properties Activities Metabolism

1H-indole-2-carboxylic acid

AlkaPlorer ID: AK020045

Synonym: 'MLS002207203', 'Indole-2-carboxylic acid', 'SMR000112260'

IUPAC Name: 1H-indole-2-carboxylic acid

Structure

SMILES: O=C(O)C1=CC2=CC=CC=C2N1

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InChI: InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)

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InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Strychnos cathayensis Strychnos Loganiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 161.16

TPSA？: 53.09

MolLogP？: 1.8661

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 2.61 % 10.6019/CHEMBL4513135
Candida albicans Candida albicans Inhibition 26.23 % 10.6019/CHEMBL4513135
Cryptococcus neoformans Cryptococcus neoformans Inhibition -9.27 % 10.6019/CHEMBL4513135
Escherichia coli Escherichia coli Inhibition 18.03 % 10.6019/CHEMBL4513135
Hepatitis C virus NS3 Kd 12000.0 nM 10.1021/jm0305117
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 28183.8 nM None
Homo sapiens D-amino-acid oxidase IC50 745.0 nM 10.1016/j.bmcl.2008.04.020
Homo sapiens D-aspartate oxidase IC50 5000.0 nM 10.1016/j.bmcl.2008.04.020
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 31622.8 nM None
Homo sapiens Geminin Potency 730.8 nM None
Homo sapiens Histone deacetylase Activity 97.0 % 10.1016/j.bmc.2009.05.042
Homo sapiens Induced myeloid leukemia cell differentiation protein Mcl-1 Ki 1000000.0 nM 10.1021/jm301448p
Homo sapiens Induced myeloid leukemia cell differentiation protein Mcl-1 Ki 1000000.0 nM 10.1021/jm501984f
Homo sapiens Lysine-specific demethylase 4D-like Potency 28183.8 nM None
Homo sapiens Microtubule-associated protein tau Potency 1122.0 nM None
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 121.37 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 117.76 % 10.1124/mol.112.084152
Homo sapiens Steroid 5-alpha-reductase 1 Ki nan nM 10.1021/jm00001a004
Homo sapiens Steroid 5-alpha-reductase 2 Ki 230.0 nM 10.1021/jm00001a004
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 44668.4 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 1.67 % 10.6019/CHEMBL4513135
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 32.91 % 10.6019/CHEMBL4513135
Rattus norvegicus Glutamate NMDA receptor IC50 106000.0 nM 10.1021/jm00088a014
Rattus norvegicus Glutamate NMDA receptor IC50 106000.0 nM 10.1021/jm00173a003
Rattus norvegicus Glutamate NMDA receptor IC50 4200000.0 nM 10.1021/jm00173a003
Rattus norvegicus Glutamate NMDA receptor Ki 100000.0 nM 10.1021/jm00108a007
Rattus norvegicus Glutamate NMDA receptor Ratio 40.0 None 10.1021/jm00088a014
Rattus norvegicus Glutamate NMDA receptor Ratio 40.0 None 10.1021/jm00173a003
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 15.55 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.16 % 10.6019/CHEMBL4495565
Staphylococcus aureus Staphylococcus aureus Inhibition 5.6 % 10.6019/CHEMBL4513135
Sus scrofa D-amino-acid oxidase Ki 3400.0 nM 10.1021/jm4002583
None ADMET CL 10.96 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None NON-PROTEIN TARGET IC50 4200000.0 nM 10.1021/jm00088a014
None Unchecked Inhibition 4.5 % 10.1016/j.ejmech.2018.10.027
None Unchecked Inhibition nan % 10.1016/j.ejmech.2017.05.031
None Unchecked Potency 4466.8 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT023307 O=C(O)c1cc2ccccc2[nH]1>>O=C(O)C1(O)Nc2ccccc2C1O enzymemap_11532
AKRT023756 O=Cc1cc2ccccc2[nH]1>>O=C(O)c1cc2ccccc2[nH]1 retrobiocat_985