Compound Detail
CHEMBL4792521
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CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cn[nH]c3CC(C)(C)CO)c(Cl)cn2)C1
Basic Information
| ChEMBL ID | CHEMBL4792521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJEYKYGHJYFILG-LSDHHAIUSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.0
MW (Da)
3.32
ALogP
5
HBA
4
HBD
120.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.4 | 7.63 | 4.0 | 2 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 4.0 | nM | 8.4 | Kinase Assay (ATP Concentration at Km): Activity of CDK9 was determined in-vitro... | - |
| CDK9/cyclin T1 | IC50 | = | 139.0 | nM | 6.86 | Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 ... | 33306391 |
| Cyclin-dependent kinase 9 | IC50 | = | 139.0 | nM | 6.86 | Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33306391 | 10.1021/acs.jmedchem.0c01754 | ADMET | 2 |
| 33306391 | 10.1021/acs.jmedchem.0c01754 | CDK9/cyclin T1 | 1 |
| 33306391 | 10.1021/acs.jmedchem.0c01754 | Cyclin-dependent kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine