Compound Detail
CHEMBL4441506
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CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(O)CN3CCNCC3)nc12
Basic Information
| ChEMBL ID | CHEMBL4441506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVNYQXTYZOWPMV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
3.51
ALogP
9
HBA
4
HBD
114.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.77 | 6.77 | 171.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 171.0 | nM | 6.77 | Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculoviru... | 30943029 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30943029 | 10.1021/acs.jmedchem.9b00189 | Unchecked | 2 |
| 30943029 | 10.1021/acs.jmedchem.9b00189 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 30943029 | 10.1021/acs.jmedchem.9b00189 | HT | 1 |
Data from ChEMBL 36 via Core Engine