Compound Detail
CHEMBL5624888
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C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL5624888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCFFVWVNHNTDDA-RYNAVBMUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
443.9
MW (Da)
3.82
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 3850.0 | nM | 5.42 | Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay | 37302342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37302342 | 10.1016/j.ejmech.2023.115533 | Cyclin-dependent kinase 7/ cyclin H | 2 |
| 37302342 | 10.1016/j.ejmech.2023.115533 | CDK9/Cyclin K | 2 |
| 37302342 | 10.1016/j.ejmech.2023.115533 | HCT-116 | 2 |
| 37302342 | 10.1016/j.ejmech.2023.115533 | MIA PaCa-2 | 2 |
| 37302342 | 10.1016/j.ejmech.2023.115533 | HEK293 | 2 |
| 37302342 | 10.1016/j.ejmech.2023.115533 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine