Compound Detail
CHEMBL4784117
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CC(=O)N[C@@H]1CC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
Basic Information
| ChEMBL ID | CHEMBL4784117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXPDEKKKGHCODA-UONOGXRCSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
415.9
MW (Da)
3.42
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
EC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.52 | 7.96 | 3.0 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 ... | 33306391 |
| Cyclin-dependent kinase 9 | IC50 | = | 3.0 | nM | 8.52 | Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro ... | - |
| Cyclin-dependent kinase 9 | EC50 | = | 15.0 | nM | 7.82 | Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 ac... | 33306391 |
| Cyclin-dependent kinase 9 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2... | 33306391 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33306391 | 10.1021/acs.jmedchem.0c01754 | ADMET | 3 |
| 33306391 | 10.1021/acs.jmedchem.0c01754 | No relevant target | 2 |
| 33306391 | 10.1021/acs.jmedchem.0c01754 | Cyclin-dependent kinase 9 | 2 |
| 33306391 | 10.1021/acs.jmedchem.0c01754 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine