Clavatadine B
| Internal ID | 9b8f6196-ee57-4cc8-bfec-3bc9ba0c0497 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetamides |
| IUPAC Name | [2-(2-amino-2-oxoethyl)-3,5-dibromo-4-hydroxyphenyl] N-[4-(diaminomethylideneamino)butyl]carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19Br2N5O4/c15-8-6-9(7(5-10(17)22)11(16)12(8)23)25-14(24)21-4-2-1-3-20-13(18)19/h6,23H,1-5H2,(H2,17,22)(H,21,24)(H4,18,19,20) |
| InChI Key | AAAZGBHLLCPNHK-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C14H19Br2N5O4 |
| Molecular Weight | 481.14 g/mol |
| Exact Mass | 480.97833 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| 1033617-33-2 |
| RefChem:126838 |
| (2-(2-amino-2-oxoethyl)-3,5-dibromo-4-hydroxyphenyl) N-(4-(diaminomethylideneamino)butyl)carbamate |
| CHEMBL486904 |
| BDBM50271072 |
| NSC835978 |
| NSC-835978 |
| 2-(2-Amino-2-oxoethyl)-3,5-dibromo-4-hydroxyphenyl(4-carbamimidamidobutyl)carbamate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8252 | 82.52% |
| Caco-2 | - | 0.7674 | 76.74% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8273 | 82.73% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8506 | 85.06% |
| P-glycoprotein inhibitior | - | 0.8030 | 80.30% |
| P-glycoprotein substrate | + | 0.5474 | 54.74% |
| CYP3A4 substrate | + | 0.5430 | 54.30% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.7768 | 77.68% |
| CYP3A4 inhibition | - | 0.8518 | 85.18% |
| CYP2C9 inhibition | - | 0.8249 | 82.49% |
| CYP2C19 inhibition | - | 0.7017 | 70.17% |
| CYP2D6 inhibition | - | 0.8456 | 84.56% |
| CYP1A2 inhibition | - | 0.5250 | 52.50% |
| CYP2C8 inhibition | - | 0.6399 | 63.99% |
| CYP inhibitory promiscuity | - | 0.8485 | 84.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7303 | 73.03% |
| Carcinogenicity (trinary) | Non-required | 0.5632 | 56.32% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6543 | 65.43% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8418 | 84.18% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8008 | 80.08% |
| Acute Oral Toxicity (c) | III | 0.6156 | 61.56% |
| Estrogen receptor binding | + | 0.6381 | 63.81% |
| Androgen receptor binding | + | 0.5747 | 57.47% |
| Thyroid receptor binding | + | 0.5582 | 55.82% |
| Glucocorticoid receptor binding | + | 0.7311 | 73.11% |
| Aromatase binding | + | 0.6487 | 64.87% |
| PPAR gamma | + | 0.5309 | 53.09% |
| Honey bee toxicity | - | 0.7776 | 77.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.8498 | 84.98% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.77% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.14% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.07% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.48% | 90.71% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 87.04% | 83.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.12% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.86% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.60% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.24% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.36% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.06% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24881874 |
| LOTUS | LTS0234678 |
| wikiData | Q104907797 |