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Compound Detail

CHEMBL319488

DIDEMETHYLCURCUMIN
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O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319488
Name DIDEMETHYLCURCUMIN
Phase Preclinical
Structure Type MOL
InChI Key OJFGQVZAISEIPG-IJIVKGSJSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
2.76
ALogP
6
HBA
4
HBD
115.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16O6
MW 340.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.85

Activity Summary

EC50 6 meas. best 5.75
IC50 3 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.75 5.6067 1800.0 3
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.51 5.365 3100.0 2
Leishmania mexicana
CHEMBL612880
 EC50 4.92 4.92 12000.0 1
Leishmania major
CHEMBL612879
 EC50 4.58 4.58 26000.0 1
HEK293
CHEMBL614818
 EC50 4.41 4.41 39000.0 1
Neuraminidase
CHEMBL6135
 IC50 4.2 4.2 63800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 1800.0 nM 5.75 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Trypanosoma brucei brucei EC50 = 2500.0 nM 5.6 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Human immunodeficiency virus type 1 integrase IC50 = 3100.0 nM 5.51 Inhibition of strand transfer activity of HIV-1 integrase 9301668
Trypanosoma brucei brucei EC50 = 3400.0 nM 5.47 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Human immunodeficiency virus type 1 integrase IC50 = 6000.0 nM 5.22 Inhibition of 3'- processing activity of HIV-1 integrase 9301668
Leishmania mexicana EC50 = 12000.0 nM 4.92 Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes... 20004045
Leishmania major EC50 = 26000.0 nM 4.58 Antileishmanial activity against Leishmania major Friedlin promastigotes after 4... 20004045
HEK293 EC50 = 39000.0 nM 4.41 Cytotoxicity against HEK293 cells after 16 hrs by alamar blue assay 20004045
Neuraminidase IC50 = 63800.0 nM 4.2 Inhibition of Influenza A virus H9N2 neuraminidase 23664211

Literature References

PubMed DOI Target Context # Activities
20004045 10.1016/j.ejmech.2009.11.035 Trypanosoma brucei brucei 3
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
20691508 10.1016/j.ejmech.2010.07.003 Mycobacterium tuberculosis 1
23664211 10.1016/j.bmcl.2013.04.033 Neuraminidase 1
25467149 10.1016/j.bmcl.2014.10.076 Amyloid-beta precursor protein 1
25467149 10.1016/j.bmcl.2014.10.076 No relevant target 1
25313922 10.1021/np500396y HT-22 1
30227353 10.1016/j.ejmech.2018.08.084 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine