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Compound Detail

CHEMBL598922

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CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@H](O)c3cncn3C)=Cc3cccnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598922
Phase Preclinical
Structure Type MOL
InChI Key XAQRHVUJYZWITH-IZZNHLLZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

508.0
MW (Da)
4.31
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN5O3
MW 508.02
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 9.3 9.3 0.5 1
Unchecked
CHEMBL612545
 IC50 9.12 9.12 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 0.5 nM 9.3 Cytotoxicity against mouse H-Ras transformed NIH/3T3 cells by soft agar colony f... 20056542
Unchecked IC50 = 0.75 nM 9.12 Inhibition of farnesyl protein transferase assessed as transfer of [3H]farnesyl ... 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