Compound Detail
CHEMBL4780093
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N#Cc1cn(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4780093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSOWCBLZANLKRO-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
3.86
ALogP
7
HBA
3
HBD
107.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A673 CHEMBL614517 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A673 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of cell proliferation of human A673 cells incubated for 72 hrs by CyQ... | - |
| CDK12/Cyclin K | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA... | - |
Data from ChEMBL 36 via Core Engine