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Compound Detail

CHEMBL589850

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COc1cc(O)cc(O)c1C(=O)/C=C/c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL589850
Phase Preclinical
Structure Type MOL
InChI Key SGFMUXNSCMSNGU-SNAWJCMRSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

260.2
MW (Da)
2.60
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12O5
MW 260.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.56

Activity Summary

IC50 5 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 5.34 5.055 4600.0 2
Leishmania braziliensis
CHEMBL612878
 IC50 4.52 4.52 30400.0 1
Leishmania peruviana
CHEMBL613215
 IC50 4.47 4.47 34200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 4600.0 nM 5.34 Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... 19962891
Leishmania amazonensis IC50 = 16900.0 nM 4.77 Antileishmanial activity against Leishmania amazonensis LMA CL1 amastigotes infe... 19962891
Leishmania braziliensis IC50 = 30400.0 nM 4.52 Antileishmanial activity against Leishmania braziliensis MHOM/PE/PER006 promasti... 19962891
Leishmania peruviana IC50 = 34200.0 nM 4.47 Antileishmanial activity against Leishmania peruviana MHOM/PE/LCA08 promastigote... 19962891

Literature References

PubMed DOI Target Context # Activities
19962891 10.1016/j.bmcl.2009.11.033 Leishmania amazonensis 2
19962891 10.1016/j.bmcl.2009.11.033 ADMET 1
19962891 10.1016/j.bmcl.2009.11.033 Leishmania peruviana 1
19962891 10.1016/j.bmcl.2009.11.033 Leishmania braziliensis 1
19962891 10.1016/j.bmcl.2009.11.033 Unchecked 1

Data from ChEMBL 36 via Core Engine