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Compound Detail

CHEMBL103410

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103410
Phase Preclinical
Structure Type MOL
InChI Key FFRFJIZJLZXEJX-YPCIICBESA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.07
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H18O6
MW 354.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.96

Activity Summary

EC50 7 meas. best 6.06
IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.06 5.8633 870.0 3
Trypanosoma evansi
CHEMBL1075362
 EC50 5.96 5.96 1100.0 1
Leishmania mexicana
CHEMBL612880
 EC50 5.5 5.5 3200.0 1
Leishmania major
CHEMBL612879
 EC50 5.37 5.37 4300.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.05 4.9 9000.0 2
HEK293
CHEMBL614818
 EC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 870.0 nM 6.06 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Trypanosoma brucei brucei EC50 = 1100.0 nM 5.96 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Trypanosoma evansi EC50 = 1100.0 nM 5.96 Antitrypanosomal activity against Trypanosoma evansi ITMAV170475 after 48 hrs by... 20004045
Trypanosoma brucei brucei EC50 = 2700.0 nM 5.57 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Leishmania mexicana EC50 = 3200.0 nM 5.5 Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... 20004045
Leishmania major EC50 = 4300.0 nM 5.37 Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... 20004045
Human immunodeficiency virus type 1 integrase IC50 = 9000.0 nM 5.05 Inhibition of strand transfer activity of HIV-1 integrase 9301668
Human immunodeficiency virus type 1 integrase IC50 = 18000.0 nM 4.75 Inhibition of 3'- processing activity of HIV-1 integrase 9301668
HEK293 EC50 = 36000.0 nM 4.44 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 4
9301668 10.1021/jm970190x Human immunodeficiency virus type 1 integrase 2
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
20004045 10.1016/j.ejmech.2009.11.035 Trypanosoma evansi 1
20691508 10.1016/j.ejmech.2010.07.003 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine