Compound Detail
CHEMBL4172307
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CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC(C=O)CC(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4172307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKTLLCYYWFSDDM-DPGWFPSXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
-2.27
ALogP
8
HBA
7
HBD
225.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-14 CHEMBL5991 | IC50 | 5.14 | 5.14 | 7280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-14 | IC50 | = | 7280.0 | nM | 5.14 | Inhibition of human caspase 14 using Ac-WEHD-AMC fluorogenic peptide as substrat... | 30015488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015488 | 10.1021/acs.jmedchem.8b00885 | Caspase-14 | 1 |
Data from ChEMBL 36 via Core Engine