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Compound Detail

CHEMBL337751

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Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nnnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337751
Phase Preclinical
Structure Type MOL
InChI Key HGDNILFTURGNIL-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

500.4
MW (Da)
5.24
ALogP
7
HBA
1
HBD
86.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19Cl2N7
MW 500.39
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -1.31

Activity Summary

IC50 9 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.77 8.2233 1.7 3
Unchecked
CHEMBL612545
 IC50 8.46 8.46 3.5 1
NIH3T3
CHEMBL614822
 IC50 7.7 7.48 20.0 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 7.26 7.0333 55.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 1.7 nM 8.77 Inhibition of [3H]FPP incorporation into biotinylated laminB peptide by farnesyl... 14643327
Protein farnesyltransferase IC50 = 3.5 nM 8.46 Inhibition of [3H]FPP incorporation into biotinylated laminB peptide by farnesyl... 14643327
Unchecked IC50 = 3.5 nM 8.46 Inhibition of FTase by SPA 17316920
NIH3T3 IC50 = 20.0 nM 7.7 T24H-ras-transformed NIH3T3 cell proliferation 14643327
Protein farnesyltransferase IC50 = 36.0 nM 7.44 Inhibition of [3H]FPP incorporation into biotinylated laminB peptide by farnesyl... 14643327
NIH3T3 IC50 = 55.0 nM 7.26 T24H-ras-transformed NIH3T3 cell proliferation 14643327
Geranylgeranyl transferase type I IC50 = 55.0 nM 7.26 Inhibition of Geranylgeranylprotein transferase-I catalyzed incorporation of [3H... 14643327
Geranylgeranyl transferase type I IC50 = 81.0 nM 7.09 Inhibition of Geranylgeranylprotein transferase-I catalyzed incorporation of [3H... 14643327
Geranylgeranyl transferase type I IC50 = 176.0 nM 6.75 Inhibition of Geranylgeranylprotein transferase-I catalyzed incorporation of [3H... 14643327

Literature References

PubMed DOI Target Context # Activities
14643327 10.1016/j.bmcl.2003.08.080 NIH3T3 4
14643327 10.1016/j.bmcl.2003.08.080 Protein farnesyltransferase 3
14643327 10.1016/j.bmcl.2003.08.080 Geranylgeranyl transferase type I 3
14643327 10.1016/j.bmcl.2003.08.080 Homo sapiens 1
17316920 10.1016/j.ejmech.2006.12.007 Unchecked 1

Data from ChEMBL 36 via Core Engine