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Compound Detail

CHEMBL189697

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CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Nc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189697
Phase Preclinical
Structure Type MOL
InChI Key KLGTWDUDMFFZBM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
5.71
ALogP
7
HBA
2
HBD
89.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N4O3
MW 450.50
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 750.0 nM 6.12 Tested for growth inhibitory activity against Leishmania amazonensis promastigot... 15481980

Literature References

PubMed DOI Target Context # Activities
15481980 10.1021/jm0401006 Leishmania amazonensis 2
15481980 10.1021/jm0401006 No relevant target 1

Data from ChEMBL 36 via Core Engine