Compound Detail
CHEMBL339801
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Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)c(Br)c1
Basic Information
| ChEMBL ID | CHEMBL339801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHIISTKHRQWJJN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
5.25
ALogP
7
HBA
0
HBD
96.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
EC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 1.3 | nM | 8.89 | In vitro inhibitory activity against farnesyltransferase (FT) | 14592494 |
| Protein farnesyltransferase | EC50 | = | 39.0 | nM | 7.41 | In vitro effective concentration against farnesyltransferase (FT) | 14592494 |
| Geranylgeranyl transferase type I | IC50 | = | 610.0 | nM | 6.21 | 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