Compound Detail
CHEMBL5629920
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C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL5629920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTLGMOYCLHFDMX-BYGPCAPMSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
7
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 3 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
| CDK9/Cyclin K CHEMBL3038475 | IC50 | 5.55 | 5.55 | 2810.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 341.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 346.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 510.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 525.0 | ng.hr.mL-1 | Mus musculus |
| CL | 120.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 953.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.731 | ug.mL-1 | Mus musculus |
| T1/2 | 0.29 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Vd | 3.0 | L.kg-1 | Mus musculus |
| Vd | 32.4 | 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 | = | 166.0 | nM | 6.78 | Inhibition of CDK9/cyclin T1 (unknown origin) by ADP-Glo assay | 37302342 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 1460.0 | nM | 5.84 | Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay | 37302342 |
| CDK9/Cyclin K | IC50 | = | 2810.0 | nM | 5.55 | 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