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Compound Detail

CHEMBL138192

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CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2cncn2C)cc1-c1ccccc1C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138192
Phase Preclinical
Structure Type MOL
InChI Key DDTGELIOCFLYLI-QFIPXVFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
3.51
ALogP
6
HBA
3
HBD
113.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O4S
MW 480.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.18 8.18 6.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 6.6 nM 8.18 Inhibition of Trypanosoma brucei protein farnesyltransferase 14711313

Literature References

PubMed DOI Target Context # Activities
14711313 10.1021/jm030236o Protein farnesyltransferase 2
14711313 10.1021/jm030236o Trypanosoma brucei brucei 1
14711313 10.1021/jm030236o Trypanosoma brucei rhodesiense 1
14711313 10.1021/jm030236o NIH3T3 1

Data from ChEMBL 36 via Core Engine