Compound Detail
CHEMBL3958430
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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(C)NC(C)C4)cc3)nc2n(C2CCCC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3958430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLCSOVFRLIMWJH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.35
ALogP
8
HBA
2
HBD
92.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.26 | 6.26 | 545.0 | 1 |
| Fibroblast growth factor receptor CHEMBL2095217 | IC50 | 5.74 | 5.74 | 1815.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substr... | - |
| CDK9/cyclin T1 | IC50 | = | 6.03 | nM | 8.22 | Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/Hi... | 33488958 |
| CDK2/Cyclin A2 | IC50 | = | 545.0 | nM | 6.26 | Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substr... | - |
| Fibroblast growth factor receptor | IC50 | = | 1815.0 | nM | 5.74 | Inhibition of FGFR (unknown origin) using poly (4:1) glutamate-tyrosine substrat... | - |
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