lynamicin A
| Internal ID | 64961373-07af-4a15-83e7-765adc80cb50 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)Cl)C4=CNC5=C4C=C(C=C5)Cl |
| SMILES (Isomeric) | COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)Cl)C4=CNC5=C4C=C(C=C5)Cl |
| InChI | InChI=1S/C22H15Cl2N3O2/c1-29-22(28)21-20(16-9-26-19-5-3-12(24)7-14(16)19)17(10-27-21)15-8-25-18-4-2-11(23)6-13(15)18/h2-10,25-27H,1H3 |
| InChI Key | ADBVWUJBUGOHJH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H15Cl2N3O2 |
| Molecular Weight | 424.30 g/mol |
| Exact Mass | 423.0541321 g/mol |
| Topological Polar Surface Area (TPSA) | 73.70 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL491626 |
| SCHEMBL12658027 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5798 | 57.98% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7687 | 76.87% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8546 | 85.46% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9840 | 98.40% |
| P-glycoprotein inhibitior | + | 0.6316 | 63.16% |
| P-glycoprotein substrate | - | 0.8295 | 82.95% |
| CYP3A4 substrate | + | 0.6564 | 65.64% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | + | 0.5525 | 55.25% |
| CYP2C9 inhibition | + | 0.6112 | 61.12% |
| CYP2C19 inhibition | + | 0.7996 | 79.96% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | + | 0.9250 | 92.50% |
| CYP2C8 inhibition | + | 0.6410 | 64.10% |
| CYP inhibitory promiscuity | + | 0.9234 | 92.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7937 | 79.37% |
| Carcinogenicity (trinary) | Non-required | 0.5579 | 55.79% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9229 | 92.29% |
| Skin irritation | - | 0.8514 | 85.14% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7215 | 72.15% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9173 | 91.73% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5908 | 59.08% |
| Acute Oral Toxicity (c) | II | 0.5112 | 51.12% |
| Estrogen receptor binding | + | 0.9061 | 90.61% |
| Androgen receptor binding | + | 0.6322 | 63.22% |
| Thyroid receptor binding | + | 0.7898 | 78.98% |
| Glucocorticoid receptor binding | + | 0.8701 | 87.01% |
| Aromatase binding | + | 0.6343 | 63.43% |
| PPAR gamma | + | 0.8330 | 83.30% |
| Honey bee toxicity | - | 0.8813 | 88.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5247 | 52.47% |
| Fish aquatic toxicity | + | 0.9356 | 93.56% |
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 | 97.30% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 96.47% | 86.92% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 94.03% | 93.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.26% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.41% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.67% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.50% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.65% | 96.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.24% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.28% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.05% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.12% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.55% | 92.29% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.37% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
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 | 11304789 |
| LOTUS | LTS0240062 |
| wikiData | Q77568074 |