Compound Detail
CHEMBL177452
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CCCC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+]
Basic Information
| ChEMBL ID | CHEMBL177452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDDJNGDHSBUBRM-ABUDRPQHSA-M |
| Parent Compound | CHEMBL1204530 |
| Active Moiety | CHEMBL1204530 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.8
MW (Da)
7.22
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.37
IC50 1 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.46 | nM | 9.34 | In vitro inhibitory activity against Farnesyltransferase (FTase) | 10579847 |
| Rattus norvegicus | EC50 | = | 4.3 | nM | 8.37 | Inhibitory activity against whole cell Ras prenylation | 10579847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579847 | 10.1021/jm990335v | Protein farnesyltransferase | 1 |
| 10579847 | 10.1021/jm990335v | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine