Compound Detail
CHEMBL5558477
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CC[C@@H](CO)Nc1nc(NCc2ccc(NC(=O)C3(F)CC3)cc2)n2ncc(C(C)C)c2n1
Basic Information
| ChEMBL ID | CHEMBL5558477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNBMQUZJLISDFQ-INIZCTEOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.48
ALogP
8
HBA
4
HBD
116.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.94 | 7.94 | 11.4 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.77 | 7.77 | 16.9 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.75 | 6.75 | 175.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 11.43 | nM | 7.94 | Inhibition of cell viability in human MDA-MB-231 cells incubated for 4 days by W... | 38885173 |
| Cyclin-dependent kinase 9 | IC50 | = | 16.91 | nM | 7.77 | Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 38885173 |
| Cyclin-dependent kinase 2 | IC50 | = | 175.7 | nM | 6.75 | Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 38885173 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Cyclin-dependent kinase 9 | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Cyclin-dependent kinase 2 | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | Unchecked | 1 |
| 38885173 | 10.1021/acs.jmedchem.4c00233 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine