Compound Detail
CHEMBL3133034
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CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(CCN)c3ccc(C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC)cc3C(=O)N2C1
Basic Information
| ChEMBL ID | CHEMBL3133034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFUAOGQOUNFGQJ-CISJRDHLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
928.4
MW (Da)
9.40
ALogP
9
HBA
3
HBD
168.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
32
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-protein thioesterase 1 CHEMBL1681631 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-protein thioesterase 1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of APT1 (unknown origin) | 25558349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25558349 | 10.1039/c3md00333g | Acyl-protein thioesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine