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Compound Detail

CHEMBL479650

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

Basic Information

ChEMBL ID CHEMBL479650
Name HEXAHYDROCURCUMIN
Phase Preclinical
Structure Type MOL
InChI Key RSAHICAPUYTWHW-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.00
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.59
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 C21H26O6
MW 374.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.08

Activity Summary

EC50 4 meas. best 5.23
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.23 4.8067 5900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 5900.0 nM 5.23 Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ... 20004045
Trypanosoma brucei brucei EC50 = 17000.0 nM 4.77 Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ... 20004045
Trypanosoma brucei brucei EC50 = 38000.0 nM 4.42 Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei... 20004045

Literature References

PubMed DOI Target Context # Activities
38665828 10.1039/d3md00455d PC-12 4
38665828 10.1039/d3md00455d HT-22 4
20004045 10.1016/j.ejmech.2009.11.035 Trypanosoma brucei brucei 3
19112019 10.1016/j.bmcl.2008.12.041 DNA (cytosine-5)-methyltransferase 1 2
19271742 10.1021/np800555y ADMET 2
19271742 10.1021/np800555y RBL-2H3 2
33422907 10.1016/j.bmc.2020.115971 RAW264.7 2
19112019 10.1016/j.bmcl.2008.12.041 Orphan methyltransferase M.SssI 1
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
38665828 10.1039/d3md00455d Glutamate NMDA receptor; GRIN1/GRIN2A 1
38665828 10.1039/d3md00455d Glutamate NMDA receptor; GRIN1/GRIN2B 1

Data from ChEMBL 36 via Core Engine