2-((Carboxymethyl)amino)-4-chlorobenzoic acid
| Internal ID | 600c7a99-1c54-4d3f-8293-91626829b6d7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 2-(carboxymethylamino)-4-chlorobenzoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1Cl)NCC(=O)O)C(=O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1Cl)NCC(=O)O)C(=O)O |
| InChI | InChI=1S/C9H8ClNO4/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)(H,14,15) |
| InChI Key | UDXGKLGUAJLLCJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H8ClNO4 |
| Molecular Weight | 229.62 g/mol |
| Exact Mass | 229.0141854 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 2-((Carboxymethyl)amino)-4-chlorobenzoic acid |
| 2-(carboxymethylamino)-4-chlorobenzoic acid |
| 2-[(carboxymethyl)amino]-4-chlorobenzoic acid |
| 2-(CARBOXYMETHYL-AMINO)-4-CHLORO-BENZOIC ACID |
| SCHEMBL3236365 |
| DTXSID70455462 |
| UDXGKLGUAJLLCJ-UHFFFAOYSA-N |
| AKOS015963713 |
| 2-carboxymethylamino-4-chlorobenzoic acid |
| AC-17987 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5228 | 52.28% |
| Caco-2 | + | 0.6453 | 64.53% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7241 | 72.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8993 | 89.93% |
| P-glycoprotein inhibitior | - | 0.9863 | 98.63% |
| P-glycoprotein substrate | - | 0.9578 | 95.78% |
| CYP3A4 substrate | - | 0.7073 | 70.73% |
| CYP2C9 substrate | + | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.9654 | 96.54% |
| CYP2C9 inhibition | - | 0.8670 | 86.70% |
| CYP2C19 inhibition | - | 0.8434 | 84.34% |
| CYP2D6 inhibition | - | 0.8624 | 86.24% |
| CYP1A2 inhibition | - | 0.7838 | 78.38% |
| CYP2C8 inhibition | - | 0.7712 | 77.12% |
| CYP inhibitory promiscuity | - | 0.9767 | 97.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7644 | 76.44% |
| Carcinogenicity (trinary) | Non-required | 0.7352 | 73.52% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | + | 0.9759 | 97.59% |
| Skin irritation | - | 0.7714 | 77.14% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9345 | 93.45% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8035 | 80.35% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5766 | 57.66% |
| Acute Oral Toxicity (c) | III | 0.7425 | 74.25% |
| Estrogen receptor binding | - | 0.9109 | 91.09% |
| Androgen receptor binding | - | 0.7503 | 75.03% |
| Thyroid receptor binding | - | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | - | 0.5665 | 56.65% |
| Aromatase binding | - | 0.7673 | 76.73% |
| PPAR gamma | + | 0.6160 | 61.60% |
| Honey bee toxicity | - | 0.9643 | 96.43% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7453 | 74.53% |
| Fish aquatic toxicity | + | 0.9022 | 90.22% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.14% | 87.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.59% | 90.17% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 90.65% | 92.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.65% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.21% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.87% | 94.73% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 88.81% | 88.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.91% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.03% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.29% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.15% | 97.21% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.65% | 95.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.59% | 92.29% |
| CHEMBL1938211 | O15054 | Lysine-specific demethylase 6B | 82.56% | 83.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.19% | 94.42% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.16% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.78% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.20% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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