CID 133052550
| Internal ID | 9cf52183-ba57-4478-b154-5114bcb968ba |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | |
| SMILES (Canonical) | CN1C(=O)C2(CC3=C(C4(C2C5=CNC6=C5C=CC(=C6)Br)C(=O)N(C(=N)N4C)C)NC7=C3C=CC(=C7)Br)N(C1=N)C |
| SMILES (Isomeric) | CN1C(=O)C2(CC3=C(C4(C2C5=CNC6=C5C=CC(=C6)Br)C(=O)N(C(=N)N4C)C)NC7=C3C=CC(=C7)Br)N(C1=N)C |
| InChI | InChI=1S/C28H26Br2N8O2/c1-35-23(39)27(37(3)25(35)31)11-17-15-7-5-14(30)10-20(15)34-22(17)28(24(40)36(2)26(32)38(28)4)21(27)18-12-33-19-9-13(29)6-8-16(18)19/h5-10,12,21,31-34H,11H2,1-4H3 |
| InChI Key | YXJMPPIPGTWBHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26Br2N8O2 |
| Molecular Weight | 666.40 g/mol |
| Exact Mass | 666.05250 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | - | 0.7647 | 76.47% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4659 | 46.59% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8709 | 87.09% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.7427 | 74.27% |
| BSEP inhibitior | + | 0.6490 | 64.90% |
| P-glycoprotein inhibitior | + | 0.7518 | 75.18% |
| P-glycoprotein substrate | + | 0.5411 | 54.11% |
| CYP3A4 substrate | + | 0.6595 | 65.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6961 | 69.61% |
| CYP3A4 inhibition | + | 0.6263 | 62.63% |
| CYP2C9 inhibition | - | 0.5869 | 58.69% |
| CYP2C19 inhibition | - | 0.6275 | 62.75% |
| CYP2D6 inhibition | - | 0.8434 | 84.34% |
| CYP1A2 inhibition | - | 0.6985 | 69.85% |
| CYP2C8 inhibition | + | 0.4502 | 45.02% |
| CYP inhibitory promiscuity | - | 0.7039 | 70.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9336 | 93.36% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6416 | 64.16% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8260 | 82.60% |
| Acute Oral Toxicity (c) | III | 0.5415 | 54.15% |
| Estrogen receptor binding | + | 0.7667 | 76.67% |
| Androgen receptor binding | + | 0.7651 | 76.51% |
| Thyroid receptor binding | + | 0.6988 | 69.88% |
| Glucocorticoid receptor binding | + | 0.6666 | 66.66% |
| Aromatase binding | + | 0.5920 | 59.20% |
| PPAR gamma | + | 0.7088 | 70.88% |
| Honey bee toxicity | - | 0.7924 | 79.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9544 | 95.44% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.85% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.32% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.17% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 97.42% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.61% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.01% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.26% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.69% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.55% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.47% | 85.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.97% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.64% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.83% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.95% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.60% | 95.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.30% | 94.75% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.14% | 81.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.07% | 98.59% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.87% | 85.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.69% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.30% | 92.94% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.23% | 94.45% |
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 | 133052550 |
| LOTUS | LTS0221278 |
| wikiData | Q105367735 |