Compound Detail
CHEMBL3933111
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C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCCP(=O)(O)O)cc2)c(F)c1)C(=O)N=C(N)N
Basic Information
| ChEMBL ID | CHEMBL3933111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTUHKHVNPPOCFP-FMIVXFBMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
1.81
ALogP
5
HBA
5
HBD
194.4
PSA (Ų)
0.10
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.5 | 5.5 | 3162.0 | 1 |
| Sodium/hydrogen exchanger 3 CHEMBL3879842 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3162.0 | nM | 5.5 | Cell-Based Assay of NHE-3 Activity: Rat NHE-3-mediated Na+-dependent H+ antiport... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of rat NHE-3-mediated Na+ dependent H+ antiport expressed in opossum ... | - |
Data from ChEMBL 36 via Core Engine