Compound Detail
CHEMBL171265
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O=C(Cc1cc[n+]([O-])cc1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL171265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHGZCRVPTZSYOB-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
14
PK Parameters
5
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 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 7.33 | 6.25 | 47.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 23400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 19600.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 24400.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 9400.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 35600.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 16700.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 10000.0 | nM | Mus musculus |
| Cmax | 1200.0 | nM | Macaca fascicularis |
| Cmax | 5700.0 | nM | Macaca fascicularis |
| Cmax | 3000.0 | nM | Macaca fascicularis |
| F | 84.0 | % | Mus musculus |
| F | 38.5 | % | Macaca fascicularis |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 2.6 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 47.0 | nM | 7.33 | In vitro inhibition of farnesyltransferase farnesylation of the H-ras oncogene | 9526562 |
| Protein farnesyltransferase | IC50 | = | 450.0 | nM | 6.35 | Inhibition of Farnesyltransferase from Ras-CVLS or Ras-CVLL in Cos-7 monkey kidn... | 9526562 |
| Protein farnesyltransferase | IC50 | = | 1200.0 | nM | 5.92 | In vitro inhibition of Ha-ras farnesylation in Ha-ras-transformed NIH3T3 cells | 9526562 |
| Protein farnesyltransferase | IC50 | = | 4000.0 | nM | 5.4 | In vitro inhibition of Ha-ras farnesylation in Ki-ras-transformed NIH3T3 cells | 9526562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526562 | 10.1021/jm970462w | Cynomolgus monkey | 8 |
| 9526562 | 10.1021/jm970462w | Mus musculus | 7 |
| 9526562 | 10.1021/jm970462w | Protein farnesyltransferase | 4 |
| 9526562 | 10.1021/jm970462w | ADMET | 3 |
| 9526562 | 10.1021/jm970462w | geranylgeranyltransferase type-I | 1 |
Data from ChEMBL 36 via Core Engine