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Compound Detail

CHEMBL182171

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Cc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182171
Phase Preclinical
Structure Type MOL
InChI Key SLTNNJBBASOAGZ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
5.68
ALogP
5
HBA
0
HBD
74.6
PSA (Ų)
0.38
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 C28H24N4O
MW 432.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2095178
 IC50 9.22 9.22 0.6 1
Unchecked
CHEMBL612545
 IC50 9.22 9.22 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.6 nM 9.22 Inhibition of bovine farnesyltransferase 15454229
Unchecked IC50 = 0.6026 nM 9.22 Inhibition of FTase 19515462
Unchecked IC50 = 0.6026 nM 9.22 Inhibition of farnesyltransferase 17448576

Literature References

PubMed DOI Target Context # Activities
15454229 10.1016/j.bmcl.2004.08.011 Protein farnesyltransferase 2
15454229 10.1016/j.bmcl.2004.08.011 Geranylgeranyl transferase type I 1
19515462 10.1016/j.ejmech.2009.04.045 Unchecked 1
17448576 10.1016/j.ejmech.2007.02.003 Unchecked 1

Data from ChEMBL 36 via Core Engine