Compound Detail
CHEMBL144031
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NC(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL144031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXMXLXMWARQWNN-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
18
PK Parameters
7
Publications
0
Known Names
Molecular Properties
560.9
MW (Da)
4.01
ALogP
4
HBA
1
HBD
82.8
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 7.31 | 6.77 | 49.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 33900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 70800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 57200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 55200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 12300.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 4270.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 12700.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 70800.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 38800.0 | nM | Mus musculus |
| Cmax | 71100.0 | nM | Mus musculus |
| Cmax | 500.0 | nM | Macaca fascicularis |
| Cmax | 2000.0 | nM | Macaca fascicularis |
| F | 100.0 | % | Mus musculus |
| F | 96.6 | % | Mus musculus |
| F | 35.0 | % | Macaca fascicularis |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 2.4 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 49.0 | nM | 7.31 | In vitro inhibition of farnesyltransferase farnesylation of the H-ras oncogene | 9526562 |
| Protein farnesyltransferase | IC50 | = | 49.0 | nM | 7.31 | Compound ability to inhibit the transfer of [3H]- farnesyl from Farnesyltransfer... | 9822558 |
| Protein farnesyltransferase | IC50 | = | 590.0 | nM | 6.23 | Inhibition of Farnesyltransferase from Ras-CVLS or Ras-CVLL in Cos-7 monkey kidn... | 9526562 |
| Protein farnesyltransferase | IC50 | = | 590.0 | nM | 6.23 | Inhibiting the farnesylation of H-ras proteins in COS-7 monkey cells transiently... | 9822558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526562 | 10.1021/jm970462w | Mus musculus | 11 |
| 9526562 | 10.1021/jm970462w | Cynomolgus monkey | 9 |
| 9526562 | 10.1021/jm970462w | Protein farnesyltransferase | 2 |
| 9822558 | 10.1021/jm980462b | Protein farnesyltransferase | 2 |
| 9526562 | 10.1021/jm970462w | geranylgeranyltransferase type-I | 1 |
| 9526562 | 10.1021/jm970462w | ADMET | 1 |
| 9822558 | 10.1021/jm980462b | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine