Compound Detail
CHEMBL4760772
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CC#Cc1nc(NCc2cccc(Br)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL4760772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSDCSENONORYFR-RVKKMQEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.4
MW (Da)
2.41
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 5.15 | 5.15 | 7040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 7040.0 | nM | 5.15 | Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay | 33325691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33325691 | 10.1021/acs.jmedchem.0c01874 | Peroxisome proliferator-activated receptor gamma | 2 |
| 33325691 | 10.1021/acs.jmedchem.0c01874 | Adenosine receptor A3 | 1 |
| 33325691 | 10.1021/acs.jmedchem.0c01874 | Peroxisome proliferator-activated receptor alpha | 1 |
| 33325691 | 10.1021/acs.jmedchem.0c01874 | Peroxisome proliferator-activated receptor delta | 1 |
| 33325691 | 10.1021/acs.jmedchem.0c01874 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine