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Compound Detail

CHEMBL1088196

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COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088196
Phase Preclinical
Structure Type MOL
InChI Key FTMVHEMEBLBNPN-LUZURFALSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.97
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.50
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 C22H22O5
MW 366.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.39

Activity Summary

EC50 6 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.8 5.7467 1600.0 3
Leishmania major
CHEMBL612879
 EC50 4.64 4.64 23000.0 1
Leishmania mexicana
CHEMBL612880
 EC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 1600.0 nM 5.8 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Trypanosoma brucei brucei EC50 = 1900.0 nM 5.72 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Trypanosoma brucei brucei EC50 = 1900.0 nM 5.72 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Leishmania major EC50 = 23000.0 nM 4.64 Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... 20004045
Leishmania mexicana EC50 = 61000.0 nM 4.21 Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... 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