Compound Detail
CHEMBL4785443
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CCN(CC)C/C=C/C(=O)N1CC=C(c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4785443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFYBILFYIVKJHJ-YJJPMGAVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.54
ALogP
4
HBA
2
HBD
81.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 CHEMBL1795192 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Cyclin-dependent kinase 12 CHEMBL3559692 | IC50 | 6.05 | 6.05 | 895.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 13 | IC50 | = | 72.0 | nM | 7.14 | Binding affinity to CDK13 (unknown origin) by TR-FRET assay | - |
| Cyclin-dependent kinase 12 | IC50 | = | 895.0 | nM | 6.05 | Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as... | - |
Data from ChEMBL 36 via Core Engine