Compound Detail
CHEMBL344068
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O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)c(Br)c3CCc3cc(Br)cnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL344068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRHHNNZCUHMMDC-VWLOTQADSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
4.47
ALogP
4
HBA
0
HBD
63.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.64 | 7.825 | 2.3 | 2 |
| NIH-H CHEMBL615000 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 49100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 26400.0 | ng.hr.mL-1 | Macaca fascicularis |
| Cmax | 13.0 | ug | Mus musculus |
| Cmax | 3500.0 | nM | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 2.3 | nM | 8.64 | Compound ability to inhibit the transfer of [3H]- farnesyl from Farnesyltransfer... | 9822558 |
| Protein farnesyltransferase | IC50 | = | 98.0 | nM | 7.01 | Inhibiting the farnesylation of H-ras proteins in COS-7 monkey cells transiently... | 9822558 |
| NIH-H | IC50 | = | 750.0 | nM | 6.12 | 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 | Mus musculus | 4 |
| 9822558 | 10.1021/jm980462b | Protein farnesyltransferase | 2 |
| 9822558 | 10.1021/jm980462b | Cynomolgus monkey | 2 |
| 9822558 | 10.1021/jm980462b | NIH-H | 1 |
Data from ChEMBL 36 via Core Engine