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Compound Detail

CHEMBL128748

DIMETHYLCURCUMIN
🧪 Phase II
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🧪 Phase II
COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128748
Name DIMETHYLCURCUMIN
Phase Phase II
Structure Type MOL
InChI Key ZMGUKFHHNQMKJI-CIOHCNBKSA-N

Known Names

ASCJ-9 CHC-004 Dimethylcurcumin GO-Y-025 Go-Y025
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
5
Known Names
1
Indications
1
Mechanisms

Molecular Properties

396.4
MW (Da)
4.46
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C23H24O6
MW 396.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.62

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Androgen Receptor degrader DEGRADER Androgen receptor ✓ ✓

Indications

Acne Vulgaris

Activity Summary

IC50 13 meas. best 5.96
EC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.96 5.4425 1100.0 4
LNCaP
CHEMBL612518
 IC50 5.89 5.5025 1300.0 4
SK-OV-3
CHEMBL614925
 IC50 5.46 5.46 3510.0 1
MDA-MB-231
CHEMBL400
 IC50 5.31 5.31 4900.0 1
MCF7
CHEMBL387
 IC50 5.27 5.27 5400.0 1
Molecular identity unknown
CHEMBL612546
 EC50 5.08 5.08 8300.0 1
ADMET
CHEMBL612558
 IC50 4.5 4.5 31500.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1100.0 nM 5.96 Cytotoxicity against human PC3 cell line 16789753
PC-3 IC50 = 1100.0 nM 5.96 Cytotoxicity against human PC3 cells after 2 days 20187635
LNCaP IC50 = 1300.0 nM 5.89 Cytotoxicity against human LNCaP cell line 16789753
LNCaP IC50 = 1300.0 nM 5.89 Cytotoxicity against human LNCAP cells after 2 days 20187635
SK-OV-3 IC50 = 3510.0 nM 5.46 Cytotoxicity against human SKOV3 Cells after 48 hrs by Cell Titer Blue assay 31129455
LNCaP IC50 = 3900.0 nM 5.41 Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay 19249204
MDA-MB-231 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 19249204
MCF7 IC50 = 5400.0 nM 5.27 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 19249204
PC-3 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 19249204
Molecular identity unknown EC50 = 8300.0 nM 5.08 Inhibition of Wnt3A/beta-catenin signaling in HEK293 cells after 24 hrs by firef... 24275249
LNCaP IC50 = 15300.0 nM 4.82 Cytotoxicity against androgen-dependent human LNCAP cells after 72 hrs by SRB as... 22672984
PC-3 IC50 = 23700.0 nM 4.62 Cytotoxicity against androgen-independent human PC3 cells after 72 hrs by SRB as... 22672984
ADMET IC50 = 31500.0 nM 4.5 Antiproliferative activity against human MCF10A cells after 72 hrs by MTT assay 19249204
Human immunodeficiency virus type 1 integrase IC50 = 100000.0 nM 4.0 Inhibitory activity against HIV-1 Integrase (HIV-1-IN) 11831895

Literature References

PubMed DOI Target Context # Activities
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 7
25753330 10.1016/j.bmc.2015.02.003 Epidermal growth factor receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
12408714 10.1021/jm020200g Androgen receptor 2
19249204 10.1016/j.bmcl.2009.01.104 LNCaP 1
21070043 10.1021/jm1004545 Unchecked 1
21601463 10.1016/j.bmc.2011.04.055 Radical scavenging activity 1
20060305 10.1016/j.bmc.2009.12.045 HCT-116 1
19249204 10.1016/j.bmcl.2009.01.104 ADMET 1
19249204 10.1016/j.bmcl.2009.01.104 MDA-MB-231 1
19249204 10.1016/j.bmcl.2009.01.104 MCF7 1
18678491 10.1016/j.bmc.2008.07.054 Unchecked 1
16789753 10.1021/jm051043z PC-3 1
11831895 10.1021/jm010399h Human immunodeficiency virus type 1 integrase 1
9767632 10.1021/jm9707232 ADMET 1
9767632 10.1021/jm9707232 KB 1
9767632 10.1021/jm9707232 MT4 1

Data from ChEMBL 36 via Core Engine