Compound Detail
CHEMBL305536
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CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@H](/C=C/[C@@H](N)CS)C(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL305536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IERZLNBGVHDSLT-VVWJBCSXSA-N |
| Parent Compound | CHEMBL1183566 |
| Active Moiety | CHEMBL1183566 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
2.44
ALogP
7
HBA
4
HBD
122.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl transferase type I CHEMBL2096987 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Protein farnesyltransferase CHEMBL2095178 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl transferase type I | IC50 | = | 11.0 | nM | 7.96 | In vitro inhibitory activity against Geranylgeranyl transferase in the geranylge... | 10450988 |
| Protein farnesyltransferase | IC50 | = | 18.0 | nM | 7.75 | Inhibitory concentration was evaluated against Farnesyltransferase in the farnes... | 10450988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450988 | 10.1016/s0960-894x(99)00342-x | Protein farnesyltransferase | 1 |
| 10450988 | 10.1016/s0960-894x(99)00342-x | Geranylgeranyl transferase type I | 1 |
Data from ChEMBL 36 via Core Engine