Compound Detail
CHEMBL143748
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O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)n[nH]1)Nc1cccc2c1[C@H]1CCCN1C2=O
Basic Information
| ChEMBL ID | CHEMBL143748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGHADMRBCNGDHX-LAUBAEHRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.0
MW (Da)
4.25
ALogP
4
HBA
4
HBD
102.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.6 | nM | 8.8 | Inhibition of human recombinant cyclin D2-CDK4 | 11741480 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human recombinant cyclin A-CDK2 | 11741480 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 540.0 | nM | 6.27 | Inhibition of human recombinant cyclin B-CDK1 | 11741480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11741480 | 10.1021/jm010326y | Unchecked | 2 |
| 11741480 | 10.1021/jm010326y | Cyclin-dependent kinase 2/cyclin A | 1 |
| 11741480 | 10.1021/jm010326y | Cyclin-dependent kinase 1/cyclin B | 1 |
| 11741480 | 10.1021/jm010326y | Cyclin-dependent kinase 2 and 4 (CDK2 and CDK4) | 1 |
Data from ChEMBL 36 via Core Engine