Compound Detail
CHEMBL345895
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COc1cccc(-c2cc([N+](=O)[O-])ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
Basic Information
| ChEMBL ID | CHEMBL345895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZLFDHDIOAHDSL-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.18
ALogP
7
HBA
0
HBD
103.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.09
IC50 1 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 9.09 | 9.09 | 0.8 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 5.95 | 5.95 | 1122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | EC50 | = | 0.81 | nM | 9.09 | Effective concentration required for inhibition of farnesylation of Ras protein ... | 14736242 |
| Protein farnesyltransferase | IC50 | = | 1122.02 | nM | 5.95 | Inhibition of FTase | 16455255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736242 | 10.1021/jm030434f | Protein farnesyltransferase | 2 |
| 14736242 | 10.1021/jm030434f | Geranylgeranyl transferase type I | 1 |
| 16455255 | 10.1016/j.bmcl.2006.01.019 | Protein farnesyltransferase | 1 |
Data from ChEMBL 36 via Core Engine