Pyonitrin B
| Internal ID | 511f16ec-669d-49df-a28b-d25572bb8cfb |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 2-[4-(1-chloro-3H-pyrrolo[2,3-c]quinolin-4-yl)-1,3-thiazol-2-yl]phenol |
| SMILES (Canonical) | C1=CC=C2C(=C1)C3=C(C(=N2)C4=CSC(=N4)C5=CC=CC=C5O)NC=C3Cl |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C3=C(C(=N2)C4=CSC(=N4)C5=CC=CC=C5O)NC=C3Cl |
| InChI | InChI=1S/C20H12ClN3OS/c21-13-9-22-19-17(13)11-5-1-3-7-14(11)23-18(19)15-10-26-20(24-15)12-6-2-4-8-16(12)25/h1-10,22,25H |
| InChI Key | XBMMXHKKPWDRNN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H12ClN3OS |
| Molecular Weight | 377.80 g/mol |
| Exact Mass | 377.0389609 g/mol |
| Topological Polar Surface Area (TPSA) | 90.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 2-[4-(1-chloro-3H-pyrrolo[2,3-c]quinolin-4-yl)-1,3-thiazol-2-yl]phenol |
| 2-(4-(1-chloro-3H-pyrrolo(2,3-c)quinolin-4-yl)-1,3-thiazol-2-yl)phenol |
| RefChem:177382 |
| CHEBI:226088 |
| DTXSID701336863 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.7279 | 72.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6842 | 68.42% |
| OATP2B1 inhibitior | - | 0.5782 | 57.82% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8436 | 84.36% |
| P-glycoprotein inhibitior | - | 0.7304 | 73.04% |
| P-glycoprotein substrate | - | 0.8574 | 85.74% |
| CYP3A4 substrate | + | 0.5969 | 59.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8161 | 81.61% |
| CYP3A4 inhibition | - | 0.5837 | 58.37% |
| CYP2C9 inhibition | + | 0.6471 | 64.71% |
| CYP2C19 inhibition | + | 0.6704 | 67.04% |
| CYP2D6 inhibition | - | 0.6800 | 68.00% |
| CYP1A2 inhibition | + | 0.9591 | 95.91% |
| CYP2C8 inhibition | + | 0.8028 | 80.28% |
| CYP inhibitory promiscuity | + | 0.8801 | 88.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7619 | 76.19% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.6027 | 60.27% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6437 | 64.37% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6437 | 64.37% |
| Acute Oral Toxicity (c) | III | 0.4311 | 43.11% |
| Estrogen receptor binding | + | 0.9478 | 94.78% |
| Androgen receptor binding | + | 0.7691 | 76.91% |
| Thyroid receptor binding | + | 0.7744 | 77.44% |
| Glucocorticoid receptor binding | + | 0.9199 | 91.99% |
| Aromatase binding | + | 0.8773 | 87.73% |
| PPAR gamma | + | 0.9176 | 91.76% |
| Honey bee toxicity | - | 0.8097 | 80.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9212 | 92.12% |
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 |
|---|---|---|---|---|
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 95.69% | 93.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.92% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.91% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.42% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.38% | 91.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.92% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.42% | 85.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.24% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.89% | 86.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.74% | 80.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.49% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.74% | 89.44% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.64% | 95.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.93% | 96.67% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.71% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.26% | 95.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.90% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.24% | 93.99% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.60% | 93.81% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.37% | 83.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.18% | 82.86% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.10% | 95.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.65% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.49% | 97.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.11% | 96.39% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.84% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682098 |
| LOTUS | LTS0087796 |
| wikiData | Q105324578 |