Compound Detail
CHEMBL282748
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COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL282748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVWPFYDMUFBHBF-CLOONOSVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
4.49
ALogP
6
HBA
4
HBD
93.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl transferase type I | IC50 | = | 54.0 | nM | 7.27 | Inhibition binding constant Geranylgeranyl transferase type I | 15055985 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | In vivo inhibition of geranylgeranylation based on the inhibition of Rap1A proce... | 10212118 |
| Plasmodium berghei | IC50 | = | 30000.0 | nM | 4.52 | Antimalarial activity against Plasmodium berghei NK65 infected in human HepG2 ce... | 20457823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20457823 | 10.1128/aac.00198-10 | Plasmodium berghei | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 19219049 | 10.1038/nchembio.149 | Unchecked | 3 |
| 10212118 | 10.1021/jm9900873 | Unchecked | 2 |
| 10212118 | 10.1021/jm9900873 | Protein farnesyltransferase | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 15055985 | 10.1021/jm0305467 | Geranylgeranyl transferase type I | 1 |
| 10212118 | 10.1021/jm9900873 | Geranylgeranyl transferase type I | 1 |
| 20457823 | 10.1128/aac.00198-10 | HepG2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 38758695 | 10.1021/acs.jmedchem.3c02129 | GTPase KRas | 1 |
Data from ChEMBL 36 via Core Engine