 Genomics of Drug Sensitivity in Cancer |
JQ1
|
| Synonyms |
JQ-1, (+)-JQ-1
|
| Targets |
BRD2, BRD3, BRD4, BRDT
|
| Target pathway |
Chromatin other
|
| PubCHEM ID |
46907787
|
| Jsmol |
|
| Download molecule |
46907787
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
|
| Smiles |
ClC4(=CC=C(C1(=NC(C3(=NN=C(N3(C2(=C1C(=C(C)S2)C)))C))CC(=O)OC(C)(C)C))C=C4)
|
| Cluster number |
1
|
| calculated LogS |
-8,027
|
| Molecular weight |
456,997
|
| calculated LogP |
5,1115
|
| H-Acceptors |
6
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-23,035
|
| DrugScore |
0,156543849003006
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,8758
|
| Rat Acute Toxicity |
2,5691
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,3344
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,8749
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Not ready biodegradable
|
| Carcinogenicity (Three-class) |
Non-carcinogens
|
| Carcinogens |
Non-required
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-4,1108
|
