Marinoquinoline E
| Internal ID | 0e9b938a-86c8-4c4a-88b9-ff2de90eead0 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 4-(1H-indol-3-yl)-3H-pyrrolo[2,3-c]quinoline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H13N3/c1-3-7-16-13(6-1)15(11-21-16)19-18-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-11,20-21H |
| InChI Key | UQYYXZNJDIWWEW-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C19H13N3 |
| Molecular Weight | 283.30 g/mol |
| Exact Mass | 283.110947427 g/mol |
| Topological Polar Surface Area (TPSA) | 44.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:67843 |
| CHEMBL1773681 |
| SCHEMBL17867036 |
| BDBM50603971 |
| NSC784750 |
| NSC-784750 |
| 4-(1H-Indol-3-yl)-3H-pyrrolo[2,3-c]quinoline |
| Q27136319 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6501 | 65.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6367 | 63.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8547 | 85.47% |
| P-glycoprotein inhibitior | - | 0.7702 | 77.02% |
| P-glycoprotein substrate | - | 0.8689 | 86.89% |
| CYP3A4 substrate | - | 0.5125 | 51.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | + | 0.5259 | 52.59% |
| CYP2C9 inhibition | - | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.7737 | 77.37% |
| CYP2D6 inhibition | - | 0.6268 | 62.68% |
| CYP1A2 inhibition | + | 0.9243 | 92.43% |
| CYP2C8 inhibition | + | 0.6336 | 63.36% |
| CYP inhibitory promiscuity | + | 0.8582 | 85.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7173 | 71.73% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | + | 0.8331 | 83.31% |
| Skin irritation | - | 0.5143 | 51.43% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4617 | 46.17% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9002 | 90.02% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6440 | 64.40% |
| Acute Oral Toxicity (c) | III | 0.5738 | 57.38% |
| Estrogen receptor binding | + | 0.9877 | 98.77% |
| Androgen receptor binding | + | 0.8607 | 86.07% |
| Thyroid receptor binding | + | 0.8898 | 88.98% |
| Glucocorticoid receptor binding | + | 0.9093 | 90.93% |
| Aromatase binding | + | 0.9727 | 97.27% |
| PPAR gamma | + | 0.9401 | 94.01% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.4044 | 40.44% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.62% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.66% | 91.49% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.82% | 92.67% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 90.06% | 81.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.01% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.63% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.18% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.04% | 96.39% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.02% | 89.44% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.48% | 96.67% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.35% | 82.86% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.70% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.55% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.38% | 94.75% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.19% | 80.96% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.94% | 97.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.78% | 97.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.69% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.42% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.81% | 86.33% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 81.21% | 96.11% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.89% | 96.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.64% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 52952101 |
| LOTUS | LTS0151354 |
| wikiData | Q27136319 |