Compound Detail
CHEMBL5630202
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C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL5630202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGKFGAXBENDJSP-YQGNQTSOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
478.3
MW (Da)
4.47
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.4 | 6.4 | 399.0 | 1 |
| CDK9/Cyclin K CHEMBL3038475 | IC50 | 5.46 | 5.46 | 3440.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 5.19 | 5.19 | 6440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 399.0 | nM | 6.4 | Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay | 37302342 |
| CDK9/Cyclin K | IC50 | = | 3440.0 | nM | 5.46 | Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay | 37302342 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 6440.0 | nM | 5.19 | Inhibition of CDK7/cyclin H (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