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Compound Detail

CHEMBL4644349

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O=C(CCCCCCC(=O)Nc1ccccc1)NOC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644349
Phase Preclinical
Structure Type MOL
InChI Key UJLLROWETMKGQH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

541.1
MW (Da)
7.66
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33ClN2O3
MW 541.09
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 4.13 4.13 74900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 74900.0 nM 4.13 Antileishmanial activity against Leishmania infantum MON-1 intracellular amastig... 32392053

Literature References

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

Data from ChEMBL 36 via Core Engine