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Compound Detail

CHEMBL1086394

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

Basic Information

ChEMBL ID CHEMBL1086394
Phase Preclinical
Structure Type MOL
InChI Key OVPBMBHDPPQPLI-LUZURFALSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
3.80
ALogP
7
HBA
0
HBD
96.0
PSA (Ų)
0.26
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 C24H22O7
MW 422.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.53

Activity Summary

EC50 5 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.04 5.8533 920.0 3
Leishmania mexicana
CHEMBL612880
 EC50 4.37 4.37 43000.0 1
HEK293
CHEMBL614818
 EC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 920.0 nM 6.04 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Trypanosoma brucei brucei EC50 = 1500.0 nM 5.82 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Trypanosoma brucei brucei EC50 = 2000.0 nM 5.7 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Leishmania mexicana EC50 = 43000.0 nM 4.37 Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... 20004045
HEK293 EC50 = 49000.0 nM 4.31 Cytotoxicity against HEK293 cells after 16 hrs by alamar blue assay 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
20691508 10.1016/j.ejmech.2010.07.003 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine