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Compound Detail

CHEMBL183666

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Cc1ccccc1-c1cc(C(OCc2ccc([N+](=O)[O-])cc2)c2cncn2C)ccc1C#N

Basic Information

ChEMBL ID CHEMBL183666
Phase Preclinical
Structure Type MOL
InChI Key RCINQVGGOPIMBH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
5.48
ALogP
6
HBA
0
HBD
94.0
PSA (Ų)
0.28
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 C26H22N4O3
MW 438.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2095178
IC50 8.12 8.12 7.5 1
Unchecked
CHEMBL612545
IC50 8.12 8.12 7.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 7.5 nM 8.12 Inhibition of Bovine farnesyl transferase 15582430
Unchecked IC50 = 7.586 nM 8.12 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