Compound Detail
CHEMBL416231
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O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3C=C(Br)c3cc(Br)cnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL416231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJOYCZXIAXQQNR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
5.95
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 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| COS-1 CHEMBL614563 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 84900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 43700.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 19876.11 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 1.37 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Farnesyltransferase | 9572881 |
| COS-1 | IC50 | = | 600.0 | nM | 6.22 | Inhibitory activity was measured against COS cell | 9572881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572881 | 10.1021/jm980013b | Mus musculus | 4 |
| 9572881 | 10.1021/jm980013b | DLD-1 | 2 |
| 9572881 | 10.1021/jm980013b | Protein farnesyltransferase | 1 |
| 9572881 | 10.1021/jm980013b | Unchecked | 1 |
| 9572881 | 10.1021/jm980013b | COS-1 | 1 |
| 9572881 | 10.1021/jm980013b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine