Compound Detail
CHEMBL123019
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CSCC[C@H](NC(=O)c1ccc(CN(CC2CCCCC2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL123019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQALNYVYQQBUSO-PMERELPUSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.8
MW (Da)
6.58
ALogP
5
HBA
2
HBD
82.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2095178 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1000.0 | ng.hr.mL-1 | - |
| AUC | 100.0 | ng.hr.mL-1 | - |
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.1 | nM | 10.0 | In vitro inhibition of farnesyltransferase purified from bovine brain using scin... | 10479301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479301 | 10.1021/jm9901935 | ADMET | 2 |
| 10479301 | 10.1021/jm9901935 | Protein farnesyltransferase | 1 |
| 10479301 | 10.1021/jm9901935 | NIH3T3 | 1 |
| 10479301 | 10.1021/jm9901935 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine