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Compound Detail

CHEMBL589851

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COCc1cc(COC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL589851
Phase Preclinical
Structure Type MOL
InChI Key ZTWXJULQTHVRSY-GQCTYLIASA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.61
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O6
MW 370.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.33

Activity Summary

IC50 5 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 4.93 4.775 11700.0 2
Leishmania braziliensis
CHEMBL612878
 IC50 4.76 4.76 17200.0 1
Leishmania peruviana
CHEMBL613215
 IC50 4.46 4.46 34800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 11700.0 nM 4.93 Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 amast... 19962891
Leishmania braziliensis IC50 = 17200.0 nM 4.76 Antileishmanial activity against Leishmania braziliensis MHOM/PE/PER006 promasti... 19962891
Leishmania amazonensis IC50 = 24000.0 nM 4.62 Antileishmanial activity against Leishmania amazonensis LMA CL1 amastigotes infe... 19962891
Leishmania peruviana IC50 = 34800.0 nM 4.46 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 5
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 Mus musculus 1
19962891 10.1016/j.bmcl.2009.11.033 Unchecked 1

Data from ChEMBL 36 via Core Engine