Compound Detail
CHEMBL189409
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CC(C)C[C@H](NC(=O)[C@H]1O[C@@H](CNC(=O)[C@@H](N)CSSC(C)(C)C)CC[C@@H]1OCc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL189409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUZDJAQFDBWHOZ-QCBQRGATSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.8
MW (Da)
3.36
ALogP
8
HBA
4
HBD
140.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl transferase type I | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of [3H]GGPP incorporation by Protein Geranylgeranyl transferase type ... | 15267228 |
| Protein farnesyltransferase | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of [3H]FPP incorporation by Protein Farnesyltransferase | 15267228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267228 | 10.1021/jm049927q | Protein farnesyltransferase | 1 |
| 15267228 | 10.1021/jm049927q | Geranylgeranyl transferase type I | 1 |
Data from ChEMBL 36 via Core Engine