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Compound Detail

CHEMBL494090

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C=CCOc1cc(OC)c(C(=O)/C=C/C=C/c2ccccc2)c(OCC=C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494090
Phase Preclinical
Structure Type MOL
InChI Key KVGJXEXJTSTVDL-UTLPMFLDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
5.28
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24O4
MW 376.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.36

Activity Summary

IC50 1 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 4.12 4.12 75200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 75200.0 nM 4.12 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