Compound Detail
CHEMBL5429025
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CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CCCOc4cc(O)cc5oc(=O)ccc45)CC3)s2)o1
Basic Information
| ChEMBL ID | CHEMBL5429025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOFYDCFEIGHHJE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
5.65
ALogP
11
HBA
2
HBD
130.9
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U2932 CHEMBL4296507 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U2932 | IC50 | = | 125.0 | nM | 6.9 | Cytotoxicity against human U2932 cells assessed as inhibition of cell growth mea... | 37671907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37671907 | 10.1021/acs.jmedchem.3c00828 | Cyclin-dependent kinase 9 | 2 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | U2932 | 1 |
| 37671907 | 10.1021/acs.jmedchem.3c00828 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine