Compound Detail
CHEMBL3086212
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3086212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXQHRUJXQJEGER-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
133.2
MW (Da)
0.97
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.01
Kd 1 meas. best 2.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 CHEMBL2781 | IC50 | 4.01 | 4.01 | 97100.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 2.41 | 2.41 | 3900000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 1 | IC50 | = | 97100.0 | nM | 4.01 | Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease i... | 27750152 |
| Kelch-like ECH-associated protein 1 | Kd | = | 3900000.0 | nM | 2.41 | Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 ... | 33818106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Candida albicans | 5 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Unchecked | 2 |
| 33818106 | 10.1021/acs.jmedchem.0c02094 | Kelch-like ECH-associated protein 1 | 2 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Trichomonas vaginalis | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Candida parapsilosis | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Klebsiella pneumoniae | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Staphylococcus aureus | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Pseudomonas aeruginosa | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Escherichia coli | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Cryptococcus neoformans | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Aspergillus fumigatus | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Trichophyton mentagrophytes | 1 |
| 24140949 | 10.1016/j.ejmech.2013.09.007 | Sporothrix schenckii | 1 |
| 27750152 | 10.1016/j.ejmech.2016.10.005 | Sodium/hydrogen exchanger 1 | 1 |
Data from ChEMBL 36 via Core Engine