Compound Detail
CHEMBL4776998
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FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(-c3cn[nH]c3)cccc12
Basic Information
| ChEMBL ID | CHEMBL4776998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHJCVDBWTBLBFK-ZDUSSCGKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
4.20
ALogP
5
HBA
4
HBD
94.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK12/Cyclin K | IC50 | = | 20.0 | nM | 7.7 | Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incu... | - |
| CDK9/cyclin T1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide subst... | - |
Data from ChEMBL 36 via Core Engine