Compound Detail
CHEMBL4079206
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CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL4079206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFTJDXGFOUFNKG-UGBNQVSOSA-N |
15
Targets
19
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
462.3
MW (Da)
4.46
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 19 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.72 | 8.62 | 1.9 | 2 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 7.81 | 7.805 | 15.5 | 2 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.81 | 7.81 | 15.5 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 7.65 | 7.65 | 22.5 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 7.65 | 7.65 | 22.5 | 1 |
| CDK6/cyclin D1 CHEMBL2111455 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| CDK1/Cyclin E CHEMBL3038468 | IC50 | 7.12 | 7.12 | 75.9 | 1 |
| CDK2/Cyclin O CHEMBL4106152 | IC50 | 6.86 | 6.86 | 138.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 6.7 | 6.7 | 199.0 | 1 |
| CDK9/Cyclin K CHEMBL3038475 | IC50 | 6.5 | 6.44 | 320.0 | 2 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 6.15 | 6.15 | 710.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2081.87 | ng.hr.mL-1 | Mus musculus |
| AUC | 242.72 | ng.hr.mL-1 | Mus musculus |
| AUC | 2033.79 | ng.hr.mL-1 | Mus musculus |
| AUC | 301.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 297.23 | ng.hr.mL-1 | Mus musculus |
| AUC | 1116.06 | ng.hr.mL-1 | Mus musculus |
| AUC | 5210.46 | ng.hr.mL-1 | Mus musculus |
| AUC | 666.22 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2624.19 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7341.8 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 55.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 670.0 | nM | Mus musculus |
| Cmax | 677.0 | nM | Mus musculus |
| Cmax | 216.0 | nM | Mus musculus |
| Cmax | 4108.0 | nM | Mus musculus |
| Cmax | 316.0 | nM | Rattus norvegicus |
| Cmax | 900.0 | nM | Rattus norvegicus |
| Cmax | 3623.0 | nM | Rattus norvegicus |
| F | 70.7 | % | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.4 | hr | Canis lupus familiaris |
| T1/2 | 0.4167 | hr | Macaca mulatta |
| T1/2 | 3.1 | hr | Mus musculus |
| T1/2 | 6.267 | hr | Rattus norvegicus |
| T1/2 | 12.1 | hr | Homo sapiens |
| T1/2 | 4.683 | hr | Canis lupus familiaris |
| T1/2 | 5.433 | hr | Macaca mulatta |
| T1/2 | 1.433 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine