Compound Detail
CHEMBL2346913
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Basic Information
| ChEMBL ID | CHEMBL2346913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLNMITFNBJXRRP-XNTDXEJSSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
4.87
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.76
IC50 2 meas. best 4.76
Ki 1 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 4.97 | 4.97 | 10700.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 4.76 | 4.675 | 17300.0 | 2 |
| Mitochondrial complex I (NADH dehydrogenase) CHEMBL2363065 | IC50 | 4.76 | 4.69 | 17500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 10700.0 | nM | 4.97 | Displacement of fluormone pan-PPARgreen from GST-tagged human PPARgamma ligand b... | 36529937 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 17300.0 | nM | 4.76 | Partial agonist activity at GST-tagged PPAR-gamma ligand binding domain (unknown... | 36529937 |
| Mitochondrial complex I (NADH dehydrogenase) | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibi... | 23434131 |
| Mitochondrial complex I (NADH dehydrogenase) | IC50 | = | 24200.0 | nM | 4.62 | Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibi... | 23434131 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 25800.0 | nM | 4.59 | Partial agonist activity at PPARgamma in human BMMSC cells assessed as promotion... | 36529937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36529937 | 10.1021/acs.jnatprod.2c00844 | Peroxisome proliferator-activated receptor gamma | 9 |
| 29730190 | 10.1016/j.ejmech.2018.04.051 | Melan-a | 3 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | Unchecked | 2 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | Mitochondrial complex I (NADH dehydrogenase) | 2 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | MDA-MB-231 | 1 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | T47D | 1 |
| 36529937 | 10.1021/acs.jnatprod.2c00844 | Mesenchymal stem cells | 1 |
| 36529937 | 10.1021/acs.jnatprod.2c00844 | Peroxisome proliferator-activated receptor alpha | 1 |
| 36529937 | 10.1021/acs.jnatprod.2c00844 | Peroxisome proliferator-activated receptor delta | 1 |
| 36529937 | 10.1021/acs.jnatprod.2c00844 | Oxysterols receptor LXR-beta | 1 |
| 36529937 | 10.1021/acs.jnatprod.2c00844 | Bile acid receptor | 1 |
Data from ChEMBL 36 via Core Engine