Compound Detail
CHEMBL69954
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NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL69954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWFSUXNVVXEJHD-DEOSSOPVSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
638.8
MW (Da)
5.91
ALogP
3
HBA
1
HBD
79.5
PSA (Ų)
0.45
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.3 | 7.6967 | 5.0 | 3 |
| NIH-H CHEMBL615000 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15900.0 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 2000.0 | nM | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 5.0 | nM | 8.3 | Compound ability to inhibit the transfer of [3H]- farnesyl from Farnesyltransfer... | 9822558 |
| Protein farnesyltransferase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Farnesyltransferase | 10377218 |
| Protein farnesyltransferase | IC50 | = | 325.0 | nM | 6.49 | Inhibiting the farnesylation of H-ras proteins in COS-7 monkey cells transiently... | 9822558 |
| NIH-H | IC50 | = | 500.0 | nM | 6.3 | 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 | Protein farnesyltransferase | 2 |
| 9822558 | 10.1021/jm980462b | Cynomolgus monkey | 2 |
| 9822558 | 10.1021/jm980462b | Mus musculus | 2 |
| 9822558 | 10.1021/jm980462b | NIH-H | 1 |
| 10377218 | 10.1021/jm990030g | Protein farnesyltransferase | 1 |
Data from ChEMBL 36 via Core Engine