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Compound Detail

CHEMBL605371

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Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605371
Phase Preclinical
Structure Type MOL
InChI Key BNISULLNZMJGIR-IZZNHLLZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

521.1
MW (Da)
4.27
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33ClN6O2
MW 521.07
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.4 9.4 0.4 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 = 0.4 nM 9.4 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