Compound Detail
CHEMBL3393787
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CC/N=C(\N)NCCC[C@H](NC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc1ccsc1)C(N)=O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL3393787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLJOPEBRXPXYSH-URORMMCBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
749.8
MW (Da)
3.22
ALogP
9
HBA
5
HBD
202.7
PSA (Ų)
0.07
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 4.79 | 4.79 | 16390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 16390.0 | nM | 4.79 | Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Ly... | 25454794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25454794 | 10.1021/jm5015023 | DU-145 | 1 |
| 25454794 | 10.1021/jm5015023 | U2OS | 1 |
| 25454794 | 10.1021/jm5015023 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 25454794 | 10.1021/jm5015023 | CDK2/Cyclin A2 | 1 |
Data from ChEMBL 36 via Core Engine