Compound Detail
CHEMBL333864
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O=C(Cc1cc[n+]([O-])cc1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
Basic Information
| ChEMBL ID | CHEMBL333864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZMOGBCVDQWRFX-RUZDIDTESA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
5.61
ALogP
3
HBA
0
HBD
60.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.89 | 8.53 | 1.3 | 3 |
| NIH-H CHEMBL615000 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3700.0 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 3.8 | ug | Mus musculus |
| Cmax | 1200.0 | nM | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 1.3 | nM | 8.89 | Compound ability to inhibit the transfer of [3H]- farnesyl from Farnesyltransfer... | 9822558 |
| Protein farnesyltransferase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Protein farnesyltransferase in Cos-1 monkey kidney cells expressin... | 12190309 |
| Protein farnesyltransferase | IC50 | = | 10.0 | nM | 8.0 | Inhibiting the farnesylation of H-ras proteins in COS-7 monkey cells transiently... | 9822558 |
| NIH-H | IC50 | = | 50.0 | nM | 7.3 | Compound ability to inhibit anchorage-independent growth of NIH-H tumor cell lin... | 9822558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9822558 | 10.1021/jm980462b | Mus musculus | 4 |
| 9822558 | 10.1021/jm980462b | Protein farnesyltransferase | 2 |
| 9822558 | 10.1021/jm980462b | Cynomolgus monkey | 2 |
| 12190309 | 10.1021/jm010463v | Protein farnesyltransferase | 1 |
| 9822558 | 10.1021/jm980462b | NIH-H | 1 |
Data from ChEMBL 36 via Core Engine