Compound Detail
CHEMBL114739
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CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL114739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWWJGHORTZMPHN-QTSVPKBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
673.9
MW (Da)
4.99
ALogP
8
HBA
3
HBD
125.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| Geranylgeranyl transferase type I CHEMBL2096987 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.55 | nM | 9.26 | Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesy... | 10464022 |
| Geranylgeranyl transferase type I | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Gerany... | 10464022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10464022 | 10.1021/jm990080l | Protein farnesyltransferase | 1 |
| 10464022 | 10.1021/jm990080l | Geranylgeranyl transferase type I | 1 |
Data from ChEMBL 36 via Core Engine