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Compound Detail

CHEMBL361616

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Cc1ccccc1-c1cc(C(OCc2cccc(Br)c2)c2cncn2C)ccc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361616
Phase Preclinical
Structure Type MOL
InChI Key IBNOHTQTLVDELI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
6.34
ALogP
4
HBA
0
HBD
50.8
PSA (Ų)
0.33
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 C26H22BrN3O
MW 472.39
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2095178
 IC50 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 IC50 7.88 7.88 13.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 13.0 nM 7.89 Inhibition of Bovine farnesyl transferase 15582430
Unchecked IC50 = 13.18 nM 7.88 Inhibition of farnesyltransferase 17448576

Literature References

PubMed DOI Target Context # Activities
15582430 10.1016/j.bmcl.2004.10.014 Protein farnesyltransferase 1
17448576 10.1016/j.ejmech.2007.02.003 Unchecked 1

Data from ChEMBL 36 via Core Engine