Compound Detail
CHEMBL3656841
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COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3656841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWQVQSXLXAXOPJ-NJDAHSKKSA-N |
19
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
513.1
MW (Da)
4.88
ALogP
8
HBA
3
HBD
104.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 22 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/Cyclin K CHEMBL3038475 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.45 | 8.42 | 3.6 | 2 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.43 | 8.43 | 3.8 | 1 |
| CESS CHEMBL2366361 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Rec1 CHEMBL4483266 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.23 | 6.23 | 584.0 | 1 |
| Cyclin-dependent kinase 16 CHEMBL4597 | IC50 | 6.22 | 6.22 | 605.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.15 | 6.15 | 706.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Cyclin-dependent kinase 17 CHEMBL5790 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.46 | 5.46 | 3460.0 | 1 |
| Cyclin-dependent kinase 14 CHEMBL6162 | IC50 | 5.46 | 5.46 | 3450.0 | 1 |
| Cyclin-dependent kinase 18 CHEMBL5316 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.24 | 5.24 | 5780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine