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Compound Detail

CHEMBL185492

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Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)n(C)c1=O)c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185492
Phase Preclinical
Structure Type MOL
InChI Key MVEQWLJJQYFYPG-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
4.49
ALogP
7
HBA
0
HBD
96.6
PSA (Ų)
0.41
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 C26H20ClN5O2
MW 469.93
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.91

Activity Summary

EC50 1 meas. best 7.94
IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.92 8.92 1.2 1
Protein farnesyltransferase
CHEMBL2096912
 EC50 7.94 7.94 11.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.2 nM 8.92 Inhibition of [3H]FPP incorporation into biotin-linked K-ras decapeptide (CVIM) ... 15324873
Protein farnesyltransferase EC50 = 11.4 nM 7.94 Reduced farnesylation of H-ras transformed NIH3T3 cells 15324873

Literature References

PubMed DOI Target Context # Activities
15324873 10.1016/j.bmcl.2004.07.004 Unchecked 1
15324873 10.1016/j.bmcl.2004.07.004 Geranylgeranyl transferase type I 1
15324873 10.1016/j.bmcl.2004.07.004 Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine