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Compound Detail

CHEMBL601408

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Cn1cncc1CC1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601408
Phase Preclinical
Structure Type MOL
InChI Key ZSYJYYUVPLVWFO-PMERELPUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

550.1
MW (Da)
5.38
ALogP
6
HBA
1
HBD
90.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28ClN7O
MW 550.07
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.54 9.54 0.3 1
NIH3T3
CHEMBL614822
 IC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.29 nM 9.54 Inhibition of farnesyl protein transferase assessed as transfer of [3H]farnesyl ... 20056542
NIH3T3 IC50 = 0.5 nM 9.3 Cytotoxicity against mouse H-Ras transformed NIH/3T3 cells by soft agar colony f... 20056542

Literature References

PubMed DOI Target Context # Activities
20056542 10.1016/j.bmcl.2009.12.013 Unchecked 1
20056542 10.1016/j.bmcl.2009.12.013 NIH3T3 1

Data from ChEMBL 36 via Core Engine