Compound Detail
CHEMBL5963572
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C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(N)(=O)=O)CC3)nc21
Basic Information
| ChEMBL ID | CHEMBL5963572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWYNWGGCJJEZAV-AUUYWEPGSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
1.28
ALogP
8
HBA
3
HBD
143.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 10.1 | 10.1 | 0.1 | 3 |
| CDK6/cyclin D1 CHEMBL2111455 | Ki | 9.54 | 9.54 | 0.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.08 | nM | 10.1 | CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.08 | nM | 10.1 | CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.08 | nM | 10.1 | CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... | - |
| CDK6/cyclin D1 | Ki | = | 0.29 | nM | 9.54 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
| CDK6/cyclin D1 | Ki | = | 0.29 | nM | 9.54 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
| CDK6/cyclin D1 | Ki | = | 0.29 | nM | 9.54 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
Data from ChEMBL 36 via Core Engine