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Compound Detail

CHEMBL492415

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C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc[nH]2)c(OCC=C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492415
Phase Preclinical
Structure Type MOL
InChI Key GAXGLTYOIYYPMV-CMDGGOBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
4.05
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO4
MW 339.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.19

Activity Summary

IC50 1 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 4.03 4.03 94300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 94300.0 nM 4.03 Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... 19962891

Literature References

PubMed DOI Target Context # Activities
18798609 10.1021/jm800812k Trypanosoma cruzi 1
18798609 10.1021/jm800812k Vero 1
19962891 10.1016/j.bmcl.2009.11.033 Leishmania amazonensis 1

Data from ChEMBL 36 via Core Engine