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Compound Detail

CHEMBL155939

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COc1cccc(-c2cc(NS(C)(=O)=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155939
Phase Preclinical
Structure Type MOL
InChI Key JEUIGZFCGGXISK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.65
ALogP
7
HBA
1
HBD
106.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O4S
MW 502.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 4.45 4.45 35481.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 35481.34 nM 4.45 Inhibition of FTase 16455255

Literature References

PubMed DOI Target Context # Activities
14736242 10.1021/jm030434f Protein farnesyltransferase 2
14736242 10.1021/jm030434f Geranylgeranyl transferase type I 1
16455255 10.1016/j.bmcl.2006.01.019 Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine