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Compound Detail

CHEMBL399482

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COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399482
Phase Preclinical
Structure Type MOL
InChI Key QQZYKSKGVSDVOW-HHHXNRCGSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.15
ALogP
6
HBA
0
HBD
83.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N4O2
MW 434.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.78

Activity Summary

EC50 1 meas. best 9.85
IC50 1 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 EC50 9.85 9.85 0.1 1
Unchecked
CHEMBL612545
 IC50 9.46 9.46 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase EC50 = 0.14 nM 9.85 Effective concentration required for inhibition of farnesylation of Ras protein ... 14736242
Unchecked IC50 = 0.35 nM 9.46 Inhibition of FTase 17049856

Literature References

PubMed DOI Target Context # Activities
14736242 10.1021/jm030434f Protein farnesyltransferase 2
14736242 10.1021/jm030434f Geranylgeranyl transferase type I 1
17049856 10.1016/j.bmcl.2006.09.055 Unchecked 1

Data from ChEMBL 36 via Core Engine