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Compound Detail

CHEMBL4094560

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Cc1nn(C)c(C)c1NC(=O)Cc1ccc(-c2cccc(C3CCNCC3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094560
Phase Preclinical
Structure Type MOL
InChI Key JPCOGBZBRWJABD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.35
ALogP
4
HBA
2
HBD
59.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O
MW 402.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 Inhibition of Trypanosoma brucei NMT using [3H]-myristoyl-coA/biotinylated CAP5.... 29125744

Literature References

PubMed DOI Target Context # Activities
29125744 10.1021/acs.jmedchem.7b01255 Unchecked 1

Data from ChEMBL 36 via Core Engine