Compound Detail
CHEMBL339758
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Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Br)c1
Basic Information
| ChEMBL ID | CHEMBL339758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTNBPPZVBINDKZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.4
MW (Da)
5.50
ALogP
8
HBA
0
HBD
105.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
EC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.89 | nM | 9.05 | In vitro inhibitory activity against farnesyltransferase (FT) | 14592494 |
| Protein farnesyltransferase | EC50 | = | 10.0 | nM | 8.0 | In vitro effective concentration against farnesyltransferase (FT) | 14592494 |
| Geranylgeranyl transferase type I | IC50 | = | 220.0 | nM | 6.66 | In vitro inhibitory activity against Geranylgeranyl transferase type I | 14592494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Protein farnesyltransferase | 2 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Geranylgeranyl transferase type I | 1 |
Data from ChEMBL 36 via Core Engine