Discorhabdin Q
| Internal ID | 4d41d965-2311-461c-add3-0e01f353cdad |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | (1S,14S)-19-bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3(22),5,7,9,16,19-heptaene-11,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H10BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h1-4,6,11,20,22H,5H2/t11-,18-/m0/s1 |
| InChI Key | OSOBJVBBIPUOIN-VOJFVSQTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H10BrN3O2S |
| Molecular Weight | 412.30 g/mol |
| Exact Mass | 410.96771 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL490511 |
| NSC700006 |
| NSC-700006 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.7159 | 71.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4565 | 45.65% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8562 | 85.62% |
| P-glycoprotein inhibitior | - | 0.7520 | 75.20% |
| P-glycoprotein substrate | + | 0.5412 | 54.12% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 0.6014 | 60.14% |
| CYP2D6 substrate | - | 0.8463 | 84.63% |
| CYP3A4 inhibition | + | 0.7618 | 76.18% |
| CYP2C9 inhibition | + | 0.6886 | 68.86% |
| CYP2C19 inhibition | + | 0.6652 | 66.52% |
| CYP2D6 inhibition | - | 0.7320 | 73.20% |
| CYP1A2 inhibition | + | 0.7068 | 70.68% |
| CYP2C8 inhibition | + | 0.6571 | 65.71% |
| CYP inhibitory promiscuity | + | 0.9685 | 96.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8519 | 85.19% |
| Carcinogenicity (trinary) | Non-required | 0.5155 | 51.55% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9837 | 98.37% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4282 | 42.82% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8249 | 82.49% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6892 | 68.92% |
| Acute Oral Toxicity (c) | III | 0.5925 | 59.25% |
| Estrogen receptor binding | + | 0.6817 | 68.17% |
| Androgen receptor binding | + | 0.7476 | 74.76% |
| Thyroid receptor binding | - | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | + | 0.7647 | 76.47% |
| Aromatase binding | + | 0.7190 | 71.90% |
| PPAR gamma | + | 0.8286 | 82.86% |
| Honey bee toxicity | - | 0.8238 | 82.38% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.86% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.11% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.02% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.68% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.33% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.31% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.34% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.71% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.12% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.87% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.29% | 96.39% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.78% | 92.88% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.36% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.85% | 89.44% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.49% | 80.71% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.92% | 82.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.02% | 89.34% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.67% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.25% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.17% | 93.03% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.09% | 91.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.49% | 90.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.26% | 81.14% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.21% | 89.92% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.04% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135419381 |
| LOTUS | LTS0247480 |
| wikiData | Q105199130 |