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Compound Detail

CHEMBL1087381

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1OC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087381
Phase Preclinical
Structure Type MOL
InChI Key FLFZLFFDHGMNRT-AOEKMSOUSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.87
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.22
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22O6
MW 442.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.45

Activity Summary

EC50 5 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.92 5.6833 1200.0 3
Leishmania major
CHEMBL612879
 EC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 1200.0 nM 5.92 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Trypanosoma brucei brucei EC50 = 1600.0 nM 5.8 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Trypanosoma brucei brucei EC50 = 4700.0 nM 5.33 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Leishmania major EC50 = 42000.0 nM 4.38 Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... 20004045

Literature References

PubMed DOI Target Context # Activities
20004045 10.1016/j.ejmech.2009.11.035 Trypanosoma brucei brucei 3
20004045 10.1016/j.ejmech.2009.11.035 Leishmania major 1
20004045 10.1016/j.ejmech.2009.11.035 Leishmania mexicana 1
20004045 10.1016/j.ejmech.2009.11.035 HEK293 1

Data from ChEMBL 36 via Core Engine