Compound Detail
CHEMBL1829117
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COc1ccc(CN2CCN(CCOc3ccc(C(=O)NC(=N)N)cc3[N+](=O)[O-])CC2)c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1829117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEWIXNITEVWRQP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
1.44
ALogP
10
HBA
3
HBD
165.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 CHEMBL2577 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| Sodium/hydrogen exchanger 1 CHEMBL2781 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 | IC50 | = | 1.06 | nM | 8.97 | Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced ... | 21724305 |
| Sodium/hydrogen exchanger 1 | IC50 | = | 104.0 | nM | 6.98 | Inhibition of NHE1 (unknown origin) | 38308950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21724305 | 10.1016/j.ejmech.2011.06.011 | Sodium/hydrogen exchanger 1 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Sodium/hydrogen exchanger 1 | 1 |
Data from ChEMBL 36 via Core Engine