Compound Detail
CHEMBL4128024
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Cc1ccc2c(c1)CCc1cc(C)ccc1C2c1cn(Cc2cc(C(=O)O)cc(C(=O)O)c2)c(=O)[nH]c1=S
Basic Information
| ChEMBL ID | CHEMBL4128024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBELIWNCMLAFDT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
5.25
ALogP
5
HBA
3
HBD
112.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.53
Ki 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | Ki | 6.84 | 6.84 | 144.5 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | Kd | 6.53 | 6.53 | 295.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | Ki | = | 144.54 | nM | 6.84 | Displacement of (E)-2-((5-(7-Chloro-2-((3-((2-(6-(3-(5,5-difluoro-7,9-dimethyl-5... | 29558126 |
| P2Y purinoceptor 2 | Kd | = | 295.12 | nM | 6.53 | Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in ... | 29558126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29558126 | 10.1021/acs.jmedchem.8b00139 | P2Y purinoceptor 2 | 4 |
Data from ChEMBL 36 via Core Engine