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Compound Detail

CHEMBL160204

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CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160204
Phase Preclinical
Structure Type MOL
InChI Key CQCNIBNGGPUKMH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
3.32
ALogP
6
HBA
0
HBD
74.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O2
MW 427.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.36

Activity Summary

IC50 3 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.18 9.05 0.7 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 6.91 6.91 124.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.66 nM 9.18 Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]FPP into... 14741259
Protein farnesyltransferase IC50 = 1.2 nM 8.92 Displacement of radiolabeled FTI from Farnesyltransferase in cultured Ha-ras tra... 14741259
Geranylgeranyl transferase type I IC50 = 124.0 nM 6.91 Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP ... 14741259

Literature References

PubMed DOI Target Context # Activities
14741259 10.1016/j.bmcl.2003.11.051 Protein farnesyltransferase 2
14741259 10.1016/j.bmcl.2003.11.051 Geranylgeranyl transferase type I 2
14741259 10.1016/j.bmcl.2003.11.051 Homo sapiens 1

Data from ChEMBL 36 via Core Engine