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Compound Detail

CHEMBL122362

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CCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122362
Phase Preclinical
Structure Type MOL
InChI Key QISPGIOISYGLLE-VWLOTQADSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
5.13
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O4S
MW 478.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase
CHEMBL2095178
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase IC50 = 3.0 nM 8.52 In vitro inhibition of farnesyltransferase purified from bovine brain using scin... 10479301

Literature References

PubMed DOI Target Context # Activities
10479301 10.1021/jm9901935 Protein farnesyltransferase 1
10479301 10.1021/jm9901935 NIH3T3 1

Data from ChEMBL 36 via Core Engine