Compound Detail
CHEMBL4797439
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CN1CCN(C2CCN(c3ccc(Nc4ncc5cc(C(=O)N(C)C)n(C67CC(C6)C7)c5n4)cc3F)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4797439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQJOSTDUDYQMRQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
3.74
ALogP
8
HBA
1
HBD
72.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 3.78 | nM | 8.42 | Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed i... | 33488958 |
| CDK9/cyclin T1 | IC50 | = | 7.55 | nM | 8.12 | Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/Hi... | 33488958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33488958 | 10.1021/acsmedchemlett.0c00635 | CDK9/cyclin T1 | 1 |
| 33488958 | 10.1021/acsmedchemlett.0c00635 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine