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Compound Detail

CHEMBL1087517

OCTAHYDROCURCUMIN
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COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087517
Name OCTAHYDROCURCUMIN
Phase Preclinical
Structure Type MOL
InChI Key OELMAFBLFOKZJD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
2.79
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H28O6
MW 376.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.77

Activity Summary

EC50 2 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 4.21 4.16 61000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 61000.0 nM 4.21 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045
Trypanosoma brucei brucei EC50 = 78000.0 nM 4.11 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 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
24360557 10.1016/j.bmcl.2013.11.039 Beta-secretase 1 1
25305686 10.1016/j.bmcl.2014.09.059 Telomerase reverse transcriptase 1
32273215 10.1016/j.bmcl.2020.127171 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine