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Compound Detail

CHEMBL184330

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CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184330
Phase Preclinical
Structure Type MOL
InChI Key SRVLVBDYUWMIOB-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
6.36
ALogP
5
HBA
0
HBD
74.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N4O
MW 460.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.94

Activity Summary

IC50 6 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.44 9.44 0.4 1
Protein farnesyltransferase
CHEMBL2095178
 IC50 9.36 9.36 0.4 1
Unchecked
CHEMBL612545
 IC50 9.36 9.355 0.4 2
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 6.06 6.06 870.0 1
Geranylgeranyl transferase type I
CHEMBL2096987
 IC50 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 0.36 nM 9.44 Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesylt... 15380198
Protein farnesyltransferase IC50 = 0.44 nM 9.36 Inhibition of bovine farnesyltransferase 15454229
Unchecked IC50 = 0.4365 nM 9.36 Inhibition of FTase 19515462
Unchecked IC50 = 0.4467 nM 9.35 Inhibition of farnesyltransferase 17448576
Geranylgeranyl transferase type I IC50 = 870.0 nM 6.06 Inhibition of bovine Geranylgeranyltransferase 15454229
Geranylgeranyl transferase type I IC50 = 870.0 nM 6.06 Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylge... 15380198

Literature References

PubMed DOI Target Context # Activities
15454229 10.1016/j.bmcl.2004.08.011 Protein farnesyltransferase 2
15380198 10.1016/j.bmcl.2004.07.083 Protein farnesyltransferase 2
15454229 10.1016/j.bmcl.2004.08.011 Geranylgeranyl transferase type I 1
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
19515462 10.1016/j.ejmech.2009.04.045 Unchecked 1
17448576 10.1016/j.ejmech.2007.02.003 Unchecked 1

Data from ChEMBL 36 via Core Engine