Kqhbfhiqppasra-uhfffaoysa-
| Internal ID | c4b1a56b-b8b8-4b3d-91f1-0159b288e4b3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids |
| IUPAC Name | 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17N3O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9,19H2,(H,21,22)(H,23,24) |
| InChI Key | KQHBFHIQPPASRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17N3O3 |
| Molecular Weight | 323.30 g/mol |
| Exact Mass | 323.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| InChI=1/C18H17N3O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9,19H2,(H,21,22)(H,23,24) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9202 | 92.02% |
| Caco-2 | - | 0.6780 | 67.80% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4812 | 48.12% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.9504 | 95.04% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6539 | 65.39% |
| P-glycoprotein inhibitior | - | 0.9268 | 92.68% |
| P-glycoprotein substrate | - | 0.6400 | 64.00% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7610 | 76.10% |
| CYP3A4 inhibition | - | 0.9031 | 90.31% |
| CYP2C9 inhibition | - | 0.8606 | 86.06% |
| CYP2C19 inhibition | - | 0.9525 | 95.25% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.7877 | 78.77% |
| CYP2C8 inhibition | - | 0.7917 | 79.17% |
| CYP inhibitory promiscuity | - | 0.8689 | 86.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6281 | 62.81% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9744 | 97.44% |
| Skin irritation | - | 0.8576 | 85.76% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4376 | 43.76% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6333 | 63.33% |
| skin sensitisation | - | 0.9272 | 92.72% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7583 | 75.83% |
| Acute Oral Toxicity (c) | IV | 0.4363 | 43.63% |
| Estrogen receptor binding | - | 0.5168 | 51.68% |
| Androgen receptor binding | + | 0.7385 | 73.85% |
| Thyroid receptor binding | - | 0.7014 | 70.14% |
| Glucocorticoid receptor binding | - | 0.5344 | 53.44% |
| Aromatase binding | + | 0.5609 | 56.09% |
| PPAR gamma | + | 0.7007 | 70.07% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6949 | 69.49% |
| Fish aquatic toxicity | + | 0.7316 | 73.16% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.48% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.27% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 93.02% | 95.48% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.11% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.78% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.57% | 98.75% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 86.78% | 87.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.54% | 98.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.72% | 83.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.53% | 89.62% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.26% | 82.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.56% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.68% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21577075 |
| LOTUS | LTS0180187 |
| wikiData | Q105000588 |