Compound Detail
CHEMBL36584
METOCHALCONE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL36584 |
| Name | METOCHALCONE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | HVAKUYCEWDPRCA-IZZDOVSWSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
3
Known Names
Molecular Properties
298.3
MW (Da)
3.61
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
IC50 7 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.72 | 5.675 | 1910.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Tumor necrosis factor receptor superfamily member 1A CHEMBL3378 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 26690274 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 1910.0 | nM | 5.72 | Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu... | 22112540 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 2340.0 | nM | 5.63 | Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation... | 22112540 |
| K562 | IC50 | = | 2700.0 | nM | 5.57 | Antiproliferative activity against human K562 cells after 5 days by MTT assay | 19837593 |
| Tumor necrosis factor receptor superfamily member 1A | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of TNF-alpha-induced VCAM-1 expression | 15006393 |
| MDA-MB-231 | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 26690274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22112540 | 10.1016/j.bmc.2011.10.074 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 15006393 | 10.1016/j.bmcl.2004.01.021 | Tumor necrosis factor receptor superfamily member 1A | 1 |
| 15006393 | 10.1016/j.bmcl.2004.01.021 | No relevant target | 1 |
| 11728189 | 10.1021/jm0101747 | Plasmodium falciparum | 1 |
| 19837593 | 10.1016/j.bmc.2009.09.039 | K562 | 1 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | ATP-dependent translocase ABCB1 | 1 |
| 22112540 | 10.1016/j.bmc.2011.10.074 | Multidrug resistance-associated protein 1 | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MCF7 | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine