Compound Detail
CHEMBL3393777
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CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N
Basic Information
| ChEMBL ID | CHEMBL3393777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPGGAFNAFQGXAT-CMOCDZPBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
-0.94
ALogP
7
HBA
11
HBD
274.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.55 | 5.55 | 2810.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 4.67 | 4.67 | 21170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 2810.0 | nM | 5.55 | Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Ly... | 25454794 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 21170.0 | nM | 4.67 | 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 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 25454794 | 10.1021/jm5015023 | CDK2/Cyclin A2 | 1 |
Data from ChEMBL 36 via Core Engine