Compound Detail
CHEMBL312598
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CC(C)(C)[C@H](NC[C@@H](N)CS)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCC(N)=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL312598 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SWMJHZDPPZYMMV-FTEYMNFISA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
0.04
ALogP
7
HBA
6
HBD
167.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
EC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 2.8 | nM | 8.55 | In vitro inhibitory activity against Farnesyltransferase | 8568812 |
| NIH3T3 | EC50 | = | 190.0 | nM | 6.72 | Effective concentration against anchorage-independent growth of H-ras-transforme... | 8568812 |
| Geranylgeranyl transferase type I | IC50 | = | 1400.0 | nM | 5.85 | In vitro inhibition of Geranylgeranyl transferase type I | 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 |
| 8568812 | 10.1021/jm950642a | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine