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Compound Detail

CHEMBL215229

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Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215229
Phase Preclinical
Structure Type MOL
InChI Key WJNQCZYLIZZQGJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

544.5
MW (Da)
3.21
ALogP
8
HBA
0
HBD
89.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26BrN7O2S
MW 544.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase (PFT)
CHEMBL2111381
 IC50 8.72 8.72 1.9 1
Protein farnesyltransferase
CHEMBL2095197
 IC50 7.08 7.08 83.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein farnesyltransferase (PFT) IC50 = 1.9 nM 8.72 Inhibition of Plasmodium falciparum PFT 16970397
Protein farnesyltransferase IC50 = 83.0 nM 7.08 Inhibition of rat PFT 16970397

Literature References

PubMed DOI Target Context # Activities
16970397 10.1021/jm060081v Protein farnesyltransferase (PFT) 2
16970397 10.1021/jm060081v Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine