Compound Detail
CHEMBL186303
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O=C(Cc1cc[n+]([O-])cc1)N1CCC([C@@H]2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1
Basic Information
| ChEMBL ID | CHEMBL186303 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBMZKTWABZIDLO-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
5.99
ALogP
3
HBA
0
HBD
60.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15500.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.32 | nM | 9.49 | Inhibition of [3H]FPP incorporation into H-ras CVLS by Farnesyltransferase | 15501065 |
| NON-PROTEIN TARGET | IC50 | = | 30.0 | nM | 7.52 | Inhibition of soft agar colony formation in H-Ras transformed cells | 15501065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15501065 | 10.1016/j.bmcl.2004.09.020 | Protein farnesyltransferase | 1 |
| 15501065 | 10.1016/j.bmcl.2004.09.020 | NON-PROTEIN TARGET | 1 |
| 15501065 | 10.1016/j.bmcl.2004.09.020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine