Compound Detail
CHEMBL432911
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O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL432911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHGZCRVPTZSYOB-RUZDIDTESA-N |
2
Targets
4
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
527.9
MW (Da)
3.71
ALogP
4
HBA
0
HBD
63.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Kd 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 7.6 | 7.16 | 25.0 | 3 |
| No relevant target CHEMBL2362975 | Kd | 7.5 | 7.5 | 32.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 27100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 31900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9100.0 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 25000.0 | nM | Mus musculus |
| Cmax | 1800.0 | nM | Macaca fascicularis |
| F | 100.0 | % | Mus musculus |
| T1/2 | 1.18 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of Farnesyl protein transferase | 10377218 |
| Protein farnesyltransferase | IC50 | = | 26.0 | nM | 7.58 | In vitro inhibition of farnesyltransferase farnesylation of the H-ras oncogene | 9526562 |
| No relevant target | Kd | = | 32.0 | nM | 7.5 | Dissociation constant of the Compound | 10377218 |
| Protein farnesyltransferase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of Farnesyltransferase from Ras-CVLS or Ras-CVLL in Cos-7 monkey kidn... | 9526562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526562 | 10.1021/jm970462w | Mus musculus | 5 |
| 9526562 | 10.1021/jm970462w | Cynomolgus monkey | 3 |
| 9526562 | 10.1021/jm970462w | Protein farnesyltransferase | 2 |
| 9526562 | 10.1021/jm970462w | geranylgeranyltransferase type-I | 1 |
| 9526562 | 10.1021/jm970462w | ADMET | 1 |
| 10377218 | 10.1021/jm990030g | Protein farnesyltransferase | 1 |
| 10377218 | 10.1021/jm990030g | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine