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Compound Detail

CHEMBL434146

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CC(=O)Nc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434146
Phase Preclinical
Structure Type MOL
InChI Key NUPPXHWHRPUCIJ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
5.02
ALogP
6
HBA
1
HBD
103.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23N5O2
MW 461.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2095178
 IC50 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 IC50 7.89 7.885 12.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 13.0 nM 7.89 Inhibition of bovine farnesyltransferase 15454229
Unchecked IC50 = 12.88 nM 7.89 Inhibition of FTase 19515462
Unchecked IC50 = 13.18 nM 7.88 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