Compound Detail
CHEMBL62387
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CSCC[C@H](NC(=O)[C@H](/C=C\[C@@H](/C=C/[C@@H](N)CS)C(C)C)Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL62387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPRQDTJTDYDPBX-PYDLNCBZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.7
MW (Da)
3.81
ALogP
5
HBA
4
HBD
92.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl transferase type I CHEMBL2096987 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Protein farnesyltransferase CHEMBL2095178 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Protein farnesyltransferase CHEMBL2096912 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl transferase type I | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibitory activity against Geranylgeranyl transferase in the geranylge... | 10450988 |
| Protein farnesyltransferase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of H-Ras Farnesyltransferase | 9301658 |
| Protein farnesyltransferase | IC50 | = | 26.0 | nM | 7.58 | Inhibitory concentration was evaluated against Farnesyltransferase in the farnes... | 10450988 |
| Protein farnesyltransferase | IC50 | = | 370.0 | nM | 6.43 | Inhibitory concentration against Farnesyltransferase for Farnesylation of H-ras ... | 10450988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450988 | 10.1016/s0960-894x(99)00342-x | Protein farnesyltransferase | 2 |
| 10450988 | 10.1016/s0960-894x(99)00342-x | Geranylgeranyl transferase type I | 1 |
| 10450988 | 10.1016/s0960-894x(99)00342-x | Unchecked | 1 |
| 9301658 | 10.1021/jm970226l | Protein farnesyltransferase | 1 |
| 9301658 | 10.1021/jm970226l | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine