Compound Detail
CHEMBL423680
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CS(=O)(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL423680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMLABZGKVVLXFI-AREMUKBSSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
673.9
MW (Da)
5.79
ALogP
4
HBA
0
HBD
70.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.7 | 8.11 | 2.0 | 2 |
| COS-1 CHEMBL614563 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 950.0 | ng.hr.mL-1 | - |
| AUC | 9520.0 | ng.hr.mL-1 | - |
| Cmax | 1300.0 | nM | Mus musculus |
| Cmax | 30000.0 | nM | Mus musculus |
| F | 10.0 | % | Mus musculus |
| T1/2 | 0.53 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity against Hras Farnesyltransferase (FPT). | 10411485 |
| Protein farnesyltransferase | IC50 | = | 30.0 | nM | 7.52 | Effect on Ras processing in Cos-1 monkey kidney cells expressing either H-Ras-Va... | 10411485 |
| COS-1 | IC50 | = | 50.0 | nM | 7.3 | inhibition of tumor colony formation in soft agar | 10411485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411485 | 10.1021/jm990059k | ADMET | 6 |
| 10411485 | 10.1021/jm990059k | Protein farnesyltransferase | 2 |
| 10411485 | 10.1021/jm990059k | COS-1 | 1 |
Data from ChEMBL 36 via Core Engine