Compound Detail
CHEMBL1241138
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CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1241138 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VGASUOABHYSUTD-KEOOTSPTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
745.9
MW (Da)
-3.39
ALogP
9
HBA
13
HBD
355.5
PSA (Ų)
0.03
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-A2 CHEMBL2582 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-A2 | IC50 | = | 12000.0 | nM | 4.92 | Binding affinity to Cyclin A by competitive binding assay | 16584130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16584130 | 10.1208/aapsj080125 | Cyclin-A2 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 2/cyclin A | 1 |
Data from ChEMBL 36 via Core Engine