Compound Detail
CHEMBL308724
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CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C[C@H](NC[C@H](N)CS)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL308724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGKFZODPGHMODV-JSXRDJHFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
1.61
ALogP
7
HBA
5
HBD
107.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.12
EC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.75 | nM | 9.12 | In vitro inhibitory activity against Farnesyltransferase | 8568812 |
| Geranylgeranyl transferase type I | IC50 | = | 4100.0 | nM | 5.39 | In vitro inhibition of Geranylgeranyl transferase type I | 8568812 |
| NIH3T3 | EC50 | = | 5000.0 | nM | 5.3 | Effective concentration against anchorage-independent growth of H-ras-transforme... | 8568812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8568812 | 10.1021/jm950642a | NIH3T3 | 3 |
| 8568812 | 10.1021/jm950642a | Protein farnesyltransferase | 1 |
| 8568812 | 10.1021/jm950642a | Geranylgeranyl transferase type I | 1 |
Data from ChEMBL 36 via Core Engine