Compound Detail
CHEMBL496012
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Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL496012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRJFZCXWKYXAOE-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208090 |
| Active Moiety | CHEMBL1208090 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
2.62
ALogP
7
HBA
4
HBD
152.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL1075214 | Ki | 6.53 | 6.53 | 297.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 297.0 | nM | 6.53 | Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary elect... | 20146483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 2 |
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 24900685 | 10.1021/ml4000047 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine