Compound Detail
CHEMBL5419105
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COc1ccc(-c2cc(=O)oc3cc(OCCCN4CCC(C(=O)Nc5ncc(SCc6ncc(C(C)(C)C)o6)s5)CC4)cc(O)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL5419105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSDQXQUZAAQYDZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
704.9
MW (Da)
7.33
ALogP
12
HBA
2
HBD
140.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U2932 CHEMBL4296507 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U2932 | IC50 | = | 104.0 | nM | 6.98 | 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