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Compound Detail

CHEMBL4648210

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CCCCc1ccc(C(=O)NCC(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648210
Phase Preclinical
Structure Type MOL
InChI Key TWTXAQCADFTSSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
5.80
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32N2O3
MW 492.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 5.98 5.98 1050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 1050.0 nM 5.98 Antileishmanial activity against Leishmania infantum MON-1 intracellular amastig... 32392053

Literature References

PubMed DOI Target Context # Activities
32392053 10.1021/acs.jmedchem.9b02016 Leishmania infantum 2
32392053 10.1021/acs.jmedchem.9b02016 L929 1
32392053 10.1021/acs.jmedchem.9b02016 BMDM 1

Data from ChEMBL 36 via Core Engine