Lynamicin D
| Internal ID | 23968ae1-99e6-4101-ac13-6221372ebb6e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H17Cl2N3O4/c1-32-23(30)21-19(15-9-27-17-5-3-11(25)7-13(15)17)20(22(29-21)24(31)33-2)16-10-28-18-6-4-12(26)8-14(16)18/h3-10,27-29H,1-2H3 |
| InChI Key | YYBKJQDTRQASSS-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C24H17Cl2N3O4 |
| Molecular Weight | 482.30 g/mol |
| Exact Mass | 481.0596114 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL489558 |
| SCHEMBL12658118 |
| Dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.6279 | 62.79% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7309 | 73.09% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9815 | 98.15% |
| P-glycoprotein inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein substrate | - | 0.8435 | 84.35% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.5978 | 59.78% |
| CYP2C9 inhibition | + | 0.5994 | 59.94% |
| CYP2C19 inhibition | + | 0.6147 | 61.47% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | + | 0.8499 | 84.99% |
| CYP2C8 inhibition | + | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | + | 0.8779 | 87.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8162 | 81.62% |
| Carcinogenicity (trinary) | Non-required | 0.5003 | 50.03% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | - | 0.8673 | 86.73% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7227 | 72.27% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9218 | 92.18% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5198 | 51.98% |
| Acute Oral Toxicity (c) | III | 0.4415 | 44.15% |
| Estrogen receptor binding | + | 0.8722 | 87.22% |
| Androgen receptor binding | + | 0.6619 | 66.19% |
| Thyroid receptor binding | + | 0.7578 | 75.78% |
| Glucocorticoid receptor binding | + | 0.8091 | 80.91% |
| Aromatase binding | - | 0.4885 | 48.85% |
| PPAR gamma | + | 0.8558 | 85.58% |
| Honey bee toxicity | - | 0.9240 | 92.40% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5753 | 57.53% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.88% | 86.92% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 94.55% | 93.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.96% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.82% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.73% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.81% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.73% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.70% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.13% | 96.95% |
| CHEMBL1293289 | P25440 | Bromodomain-containing protein 2 | 83.12% | 86.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.20% | 92.29% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.88% | 92.67% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.63% | 96.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.30% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.90% | 98.59% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 80.78% | 96.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11329151 |
| LOTUS | LTS0028965 |
| wikiData | Q105368371 |