3-(indol-3-yl)pyruvate
AlkaPlorer ID: AK001701
Synonym: 'SMR000112266', 'Indole pyruvate', 'MLSMR', 'indolepyruvic acid', 'Indolepyruvate', 'MLS000515792', 'IPA', 'Indole-3-pyruvic acid', '3-(indol-3-yl)pyruvic acid', 'indole-3-pyruvic acid', 'Indolepyruvic acid', 'indole-3-pyruvate'
IUPAC Name: 3-(1H-indol-3-yl)-2-oxopropanoate
Structure
SMILES: O=C([O-])C(=O)CC1=CNC2=CC=CC=C12
InChI: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-M
Reference
PubChem CID: 5460337
CAS: 35656-49-6
LOTUS: LTS0051592
NPASS: NPC325996
COCONUT: CNP0333328
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Saccharomyces cerevisiae | Saccharomyces | Saccharomycetaceae | Saccharomycetales | Saccharomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 202.189
TPSA？: 72.99
MolLogP？: 0.0293999999999997
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 44668.4 | nM | None |
| Escherichia coli K-12 | Beta-lactamase AmpC | Potency | 10000.0 | nM | None |
| Giardia intestinalis | Putative fructose-1,6-bisphosphate aldolase | Potency | 15811.4 | nM | None |
| Homo sapiens | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Potency | 39810.7 | nM | None |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 39810.7 | nM | None |
| Homo sapiens | Bromodomain adjacent to zinc finger domain protein 2B | Potency | 79432.8 | nM | None |
| Homo sapiens | Chromobox protein homolog 1 | Potency | 39810.7 | nM | None |
| Homo sapiens | DNA polymerase iota | Potency | 89125.1 | nM | None |
| Homo sapiens | Geminin | Potency | 29092.9 | nM | None |
| Homo sapiens | GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 | Potency | 4109.5 | nM | None |
| Homo sapiens | Guanine nucleotide-binding protein G(s), subunit alpha | Potency | 7079.5 | nM | None |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -10.83 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 20.32 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 25118.9 | nM | None |
| Homo sapiens | Importin subunit beta-1/Snurportin-1 | Potency | 125892.5 | nM | None |
| Homo sapiens | Kynurenine--oxoglutarate transaminase I | Activity | nan | None | 10.1021/jm9000874 |
| Homo sapiens | Lysine-specific demethylase 4A | Potency | 44668.4 | nM | None |
| Homo sapiens | Lysine-specific demethylase 4D-like | Potency | 39810.7 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 31622.8 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 28183.8 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 31622.8 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 39810.7 | nM | None |
| Homo sapiens | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Potency | 44668.4 | nM | None |
| Homo sapiens | Survival motor neuron protein | Potency | 1584.9 | nM | None |
| Neisseria meningitidis | Biliverdin-producing heme oxygenase | Kd | nan | None | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 20786.5 | nM | None |
| Pseudomonas aeruginosa | Heme oxygenase | Kd | nan | None | None |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC50 | nan | None | None |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 50118.7 | nM | None |
| Schistosoma mansoni | Thioredoxin glutathione reductase | Potency | 44668.4 | nM | None |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | -0.775 | % | 10.6019/CHEMBL4495564 |
| 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 | -0.06 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 9.07 | % | 10.21203/rs.3.rs-23951/v1 |
| None | No relevant target | LogP | 1.59 | None | None |
| None | No relevant target | solubility | nan | None | None |
| None | Unchecked | Activity | nan | None | 10.1016/j.bmcl.2009.07.082 |
| None | Unchecked | Potency | 5173.5 | nM | None |
| None | Unchecked | Potency | 10322.5 | nM | None |