Compound Detail
CHEMBL5175552
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O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1O
Basic Information
| ChEMBL ID | CHEMBL5175552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGQNZZUXYCAEHP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
2.24
ALogP
6
HBA
3
HBD
136.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Egl nine homolog 1 CHEMBL5697 | IC50 | 8.1 | 7.99 | 8.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 135.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.1225 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Egl nine homolog 1 | IC50 | = | 7.97 | nM | 8.1 | Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescenc... | 35675755 |
| Egl nine homolog 1 | IC50 | = | 13.07 | nM | 7.88 | Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by f... | 37367818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37367818 | 10.1021/acs.jmedchem.3c00231 | ADMET | 2 |
| 35675755 | 10.1016/j.ejmech.2022.114479 | Egl nine homolog 1 | 1 |
| 35675755 | 10.1016/j.ejmech.2022.114479 | Hep 3B2 | 1 |
| 35675755 | 10.1016/j.ejmech.2022.114479 | Unchecked | 1 |
| 37367818 | 10.1021/acs.jmedchem.3c00231 | Egl nine homolog 1 | 1 |
Data from ChEMBL 36 via Core Engine