Compound Detail
CHEMBL342990
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CSc1nc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)s1
Basic Information
| ChEMBL ID | CHEMBL342990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJCMFFSBQPFMEF-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
5.86
ALogP
10
HBA
2
HBD
117.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.39
Ki 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 7.37 | 7.37 | 42.7 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.39 | 5.39 | 4073.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 42.66 | nM | 7.37 | Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-... | 9836622 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 4073.8 | nM | 5.39 | in vitro agonist activity against peroxisome proliferator activated receptor-gam... | 9836622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836622 | 10.1021/jm980414r | Peroxisome proliferator-activated receptor gamma | 3 |
Data from ChEMBL 36 via Core Engine