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Compound Detail

CHEMBL22702

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COc1cccc(-c2cc(C#N)ccc2C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22702
Phase Preclinical
Structure Type MOL
InChI Key XWDXWBALIUAPLO-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.13
ALogP
6
HBA
1
HBD
94.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H20N4O2
MW 444.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

IC50 6 meas. best 9.43
EC50 3 meas. best 8.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.43 9.43 0.4 3
Protein farnesyltransferase
CHEMBL2094108
 EC50 8.56 8.56 2.7 2
Protein farnesyltransferase
CHEMBL2096912
 EC50 8.56 8.56 2.7 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 5.39 5.39 4100.0 1
Geranylgeranyl transferase type-1 subunit beta
CHEMBL4135
 IC50 5.39 5.39 4100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.37 nM 9.43 Inhibition of human FTase-catalyzed incorporation of [3H]FPP into recombinant Ra... 12657267
Protein farnesyltransferase IC50 = 0.37 nM 9.43 Inhibition of human FTase-catalyzed incorporation of [3H]FPP into recombinant Ra... 12657267
Protein farnesyltransferase IC50 = 0.37 nM 9.43 Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesylt... 15380198
Protein farnesyltransferase EC50 = 2.74 nM 8.56 Inhibition of farnesylation in NIH-3T3H-ras cell line 12657267
Protein farnesyltransferase EC50 = 2.74 nM 8.56 Inhibition of farnesylation in NIH-3T3H-ras cell line 12657267
Protein farnesyltransferase EC50 = 2.74 nM 8.56 Reduced farnesylation in H-Ras NIH3T3 cells 15380198
Geranylgeranyl transferase type-1 subunit beta IC50 = 4100.0 nM 5.39 Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated... 12657267
Geranylgeranyl transferase type-1 subunit beta IC50 = 4100.0 nM 5.39 Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated... 12657267
Geranylgeranyl transferase type I IC50 = 4100.0 nM 5.39 Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylge... 15380198

Literature References

PubMed DOI Target Context # Activities
12657267 10.1016/s0960-894x(03)00122-7 Protein farnesyltransferase 4
12657267 10.1016/s0960-894x(03)00122-7 Geranylgeranyl transferase type-1 subunit beta 2
12657267 10.1016/s0960-894x(03)00122-7 Protein farnesyl/geranylgeranyl transferase 2
15380198 10.1016/j.bmcl.2004.07.083 Protein farnesyltransferase 2
15380198 10.1016/j.bmcl.2004.07.083 Geranylgeranyl transferase type I 1
15380198 10.1016/j.bmcl.2004.07.083 Protein farnesyl/geranylgeranyl transferase 1

Data from ChEMBL 36 via Core Engine