Compound Detail
CHEMBL3393761
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CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccsc1)C(=O)NCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3393761 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ALCIVCHUGJJMEH-XMKWUEEFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
940.1
MW (Da)
-4.56
ALogP
14
HBA
17
HBD
437.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
32
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Ly... | 25454794 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 1670.0 | nM | 5.78 | Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-L... | 25454794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25454794 | 10.1021/jm5015023 | CDK2/Cyclin A2 | 1 |
| 25454794 | 10.1021/jm5015023 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine