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Compound Detail

CHEMBL180550

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Cc1ccccc1-c1cc(C(OCc2cccc(OC(F)(F)F)c2)c2cncn2C)ccc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180550
Phase Preclinical
Structure Type MOL
InChI Key HGMDIDCBRYDRLI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
6.47
ALogP
5
HBA
0
HBD
60.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22F3N3O2
MW 477.49
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2095178
 IC50 8.08 8.08 8.3 1
Unchecked
CHEMBL612545
 IC50 8.08 8.08 8.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 8.3 nM 8.08 Inhibition of Bovine farnesyl transferase 15582430
Unchecked IC50 = 8.318 nM 8.08 Inhibition of farnesyltransferase 17448576

Literature References

PubMed DOI Target Context # Activities
15582430 10.1016/j.bmcl.2004.10.014 Protein farnesyltransferase 1
17448576 10.1016/j.ejmech.2007.02.003 Unchecked 1

Data from ChEMBL 36 via Core Engine