5-(4-hydroxyphenyl)-1-methyl-3-[2-(methylamino)ethyl]-7H-pyrrolo[3,2-f]indole-4,8-dione
| Internal ID | e272c345-4fd7-46ba-82e5-8416d289847c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 5-(4-hydroxyphenyl)-1-methyl-3-[2-(methylamino)ethyl]-7H-pyrrolo[3,2-f]indole-4,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19N3O3/c1-21-8-7-12-10-23(2)18-15(12)19(25)16-14(9-22-17(16)20(18)26)11-3-5-13(24)6-4-11/h3-6,9-10,21-22,24H,7-8H2,1-2H3 |
| InChI Key | RHMXNNCOLBDVHC-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H19N3O3 |
| Molecular Weight | 349.40 g/mol |
| Exact Mass | 349.14264148 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-(4-hydroxyphenyl)-1-methyl-3-[2-(methylamino)ethyl]-7H-pyrrolo[3,2-f]indole-4,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5-4-hydroxyphenyl-1-methyl-3-2-methylaminoethyl-7h-pyrrolo32-findole-48-dione.jpg "2D Structure of 5-(4-hydroxyphenyl)-1-methyl-3-[2-(methylamino)ethyl]-7H-pyrrolo[3,2-f]indole-4,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.4931 | 49.31% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7472 | 74.72% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5279 | 52.79% |
| BSEP inhibitior | - | 0.4854 | 48.54% |
| P-glycoprotein inhibitior | - | 0.5309 | 53.09% |
| P-glycoprotein substrate | + | 0.6782 | 67.82% |
| CYP3A4 substrate | + | 0.5941 | 59.41% |
| CYP2C9 substrate | - | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.7484 | 74.84% |
| CYP3A4 inhibition | + | 0.6237 | 62.37% |
| CYP2C9 inhibition | - | 0.8240 | 82.40% |
| CYP2C19 inhibition | - | 0.8183 | 81.83% |
| CYP2D6 inhibition | - | 0.7305 | 73.05% |
| CYP1A2 inhibition | - | 0.5812 | 58.12% |
| CYP2C8 inhibition | + | 0.5904 | 59.04% |
| CYP inhibitory promiscuity | - | 0.7415 | 74.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9725 | 97.25% |
| Skin irritation | - | 0.8079 | 80.79% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | + | 0.6246 | 62.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4737 | 47.37% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5397 | 53.97% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5564 | 55.64% |
| Acute Oral Toxicity (c) | III | 0.6574 | 65.74% |
| Estrogen receptor binding | + | 0.6372 | 63.72% |
| Androgen receptor binding | + | 0.7886 | 78.86% |
| Thyroid receptor binding | + | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | + | 0.8568 | 85.68% |
| Aromatase binding | + | 0.7593 | 75.93% |
| PPAR gamma | + | 0.8272 | 82.72% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6470 | 64.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.68% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.94% | 93.10% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.36% | 91.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.89% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.40% | 94.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.84% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.06% | 93.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.90% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.05% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.43% | 86.92% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.34% | 91.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.16% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11371502 |
| LOTUS | LTS0261958 |
| wikiData | Q105236488 |