Compound Detail
CHEMBL1829136
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COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccc(Cl)cc3Cl)CC2)c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1829136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTDLSVFBVUJPMQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
673.6
MW (Da)
4.48
ALogP
9
HBA
4
HBD
151.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 CHEMBL2577 | IC50 | 7.25 | 7.25 | 55.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 | IC50 | = | 55.7 | nM | 7.25 | Inhibition of NHE1 in Sprague-Dawley rat assessed as inhibition of acid-induced ... | 21724305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21724305 | 10.1016/j.ejmech.2011.06.011 | Sodium/hydrogen exchanger 1 | 1 |
Data from ChEMBL 36 via Core Engine