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Compound Detail

CHEMBL118616

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CN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118616
Phase Preclinical
Structure Type MOL
InChI Key IJUOKQKEBKCTSC-JOCHJYFZSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
2.52
ALogP
5
HBA
1
HBD
96.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O2S
MW 450.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.17

Activity Summary

EC50 1 meas. best 7.3
IC50 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.54 8.54 2.9 1
NIH3T3
CHEMBL614822
 EC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 2.85 nM 8.54 Inhibition of purified recombinant human farnesyltransferase (FT) 11020273
NIH3T3 EC50 = 50.0 nM 7.3 Inhibition of anchorage independent growth of H-ras transformed NIH3T3 cells in ... 11020273

Literature References

PubMed DOI Target Context # Activities
11020273 10.1021/jm000248z Protein farnesyltransferase 2
11020273 10.1021/jm000248z NIH3T3 1
11020273 10.1021/jm000248z Mus musculus 1

Data from ChEMBL 36 via Core Engine