Compound Detail
CHEMBL557942
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COc1cc2c(c(OC)c1OC)CC(Sc1nc3cc([N+](=O)[O-])ccc3[nH]1)/C2=N/N=C(N)N.Cl
Basic Information
| ChEMBL ID | CHEMBL557942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQXLETLTSSDNLM-SRTPWMEPSA-N |
| Parent Compound | CHEMBL1196706 |
| Active Moiety | CHEMBL1196706 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.19
ALogP
9
HBA
3
HBD
176.3
PSA (Ų)
0.20
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 CHEMBL2577 | IC50 | 7.5 | 7.5 | 31.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 | IC50 | = | 31.5 | nM | 7.5 | Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swellin... | 19482383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19482383 | 10.1016/j.ejmech.2009.04.036 | Sodium/hydrogen exchanger 1 | 1 |
Data from ChEMBL 36 via Core Engine