Compound Detail
CHEMBL5630982
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5630982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTCBNWHEIGWJLO-ARZCRXSXSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
475.9
MW (Da)
4.26
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| CDK9/Cyclin K CHEMBL3038475 | IC50 | 5.64 | 5.64 | 2280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 956.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 957.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 401.0 | ng.hr.mL-1 | Mus musculus |
| CL | 86.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 1250.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.817 | ug.mL-1 | Mus musculus |
| T1/2 | 0.1 | hr | Mus musculus |
| T1/2 | 0.16 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 0.8 | L.kg-1 | Mus musculus |
| Vd | 17.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay | 37302342 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 540.0 | nM | 6.27 | Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay | 37302342 |
| CDK9/Cyclin K | IC50 | = | 2280.0 | nM | 5.64 | Inhibition of CDK9/cyclin K (unknown origin) by ADP-Glo assay | 37302342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37302342 | 10.1016/j.ejmech.2023.115533 | ADMET | 15 |
| 37302342 | 10.1016/j.ejmech.2023.115533 | MIA PaCa-2 | 6 |
| 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 | HEK293 | 2 |
| 37302342 | 10.1016/j.ejmech.2023.115533 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine