Compound Detail
CHEMBL3597786
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Basic Information
| ChEMBL ID | CHEMBL3597786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYKKWYKMGWBEJU-LSDHHAIUSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
453.1
MW (Da)
4.48
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Kd 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelial PAS domain-containing protein 1 CHEMBL1744522 | Kd | 7.64 | 6.67 | 23.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 7.64 | 7.64 | 23.0 | 1 |
| Endothelial PAS domain-containing protein 1 CHEMBL1744522 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelial PAS domain-containing protein 1 | Kd | = | 23.0 | nM | 7.64 | Binding affinity to wild type His6-Gbeta1-fused HIF-2alpha PAS-B domain (240 to ... | 26226049 |
| Unchecked | Kd | = | 23.0 | nM | 7.64 | Binding affinity to human wild type HIF2alpha assessed as dissociation constant ... | 33569941 |
| Endothelial PAS domain-containing protein 1 | IC50 | = | 43.0 | nM | 7.37 | Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown ... | 26226049 |
| Endothelial PAS domain-containing protein 1 | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to His6-Gbeta1-fused HIF-2alpha PAS-B domain S304M mutant (240 ... | 26226049 |
| Unchecked | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of HIF (unknown origin) | 33569941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26226049 | 10.1021/acs.jmedchem.5b00529 | Endothelial PAS domain-containing protein 1 | 7 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Unchecked | 2 |
| 26226049 | 10.1021/acs.jmedchem.5b00529 | Unchecked | 1 |
| 26226049 | 10.1021/acs.jmedchem.5b00529 | Hypoxia-inducible factor 1-alpha | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine