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Compound Detail

CHEMBL127296

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Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127296
Phase Preclinical
Structure Type MOL
InChI Key CXKCBVJOXUNDSU-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.14
ALogP
5
HBA
0
HBD
74.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20N4O
MW 404.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

IC50 3 meas. best 8.89
EC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 8.89 7.385 1.3 2
Protein farnesyltransferase
CHEMBL2094108
 EC50 6.85 6.85 140.0 1
NIH3T3
CHEMBL614822
 EC50 6.85 6.85 140.0 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 1.3 nM 8.89 In vitro inhibition of the human FTase-catalyzed incorporation of [3H]FPP into r... 14552788
Protein farnesyltransferase EC50 = 140.0 nM 6.85 Effective concentration required for inhibition of farnesylation of Ras protein ... 14736242
NIH3T3 EC50 = 140.0 nM 6.85 In vitro reduction of farnesylation in NIH-3T3H-ras cell line. 14552788
Protein farnesyltransferase IC50 = 1318.26 nM 5.88 Inhibition of FTase 16455255
Geranylgeranyl transferase type I IC50 = 3500.0 nM 5.46 In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporat... 14552788

Literature References

PubMed DOI Target Context # Activities
14736242 10.1021/jm030434f Protein farnesyltransferase 2
14736242 10.1021/jm030434f Geranylgeranyl transferase type I 1
14552788 10.1016/j.bmcl.2003.07.006 Protein farnesyltransferase 1
14552788 10.1016/j.bmcl.2003.07.006 Geranylgeranyl transferase type I 1
14552788 10.1016/j.bmcl.2003.07.006 Protein farnesyl/geranylgeranyl transferase 1
14552788 10.1016/j.bmcl.2003.07.006 NIH3T3 1
16455255 10.1016/j.bmcl.2006.01.019 Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine