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Compound Detail

CHEMBL439846

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Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL439846
Phase Preclinical
Structure Type MOL
InChI Key FUQQEQIALYIXCF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
3.51
ALogP
7
HBA
0
HBD
95.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N6O2S
MW 498.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.55

Activity Summary

IC50 2 meas. best 9.05

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
CHEMBL2095197
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.9 nM 9.05 Inhibition of human farnesyltransferase 15780629
Protein farnesyltransferase IC50 = 70.0 nM 7.16 Inhibition of cellular reversion in H-ras transformed Rat-1 cells 15780629

Literature References

PubMed DOI Target Context # Activities
15780629 10.1016/j.bmcl.2005.02.004 Protein farnesyltransferase 3

Data from ChEMBL 36 via Core Engine