Compound Detail
CHEMBL4746993
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C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4746993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLVLYWOLAOAKQM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
5.57
ALogP
9
HBA
2
HBD
109.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 126.0 | nM | 6.9 | Inhibition of CDK2 (unknown origin) | - |
| Cyclin-dependent kinase 9 | IC50 | = | 164.0 | nM | 6.79 | Inhibition of CDK9 (unknown origin) | - |
Data from ChEMBL 36 via Core Engine