Compound Detail
CHEMBL2042999
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Basic Information
| ChEMBL ID | CHEMBL2042999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSWJYBAKPBFSOV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
4.15
ALogP
4
HBA
1
HBD
65.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Egl nine homolog 1 CHEMBL5697 | IC50 | 8.05 | 6.85 | 8.9 | 3 |
| Prolyl hydroxylase EGLN3 CHEMBL5705 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 59.71 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 275.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 17.0 | nM | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| T1/2 | 0.12 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Egl nine homolog 1 | IC50 | = | 8.9 | nM | 8.05 | Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cell... | 22364528 |
| Egl nine homolog 1 | IC50 | = | 427.0 | nM | 6.37 | Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unkno... | 31057728 |
| Egl nine homolog 1 | IC50 | = | 741.0 | nM | 6.13 | Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unkno... | 31057728 |
| Prolyl hydroxylase EGLN3 | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of PHD3 (unknown origin) using H1F1-alpha CODD as substrate | 31057728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22364528 | 10.1021/jm201542d | Rattus norvegicus | 6 |
| 31057728 | 10.1039/C8MD00548F | Egl nine homolog 1 | 2 |
| 22364528 | 10.1021/jm201542d | Egl nine homolog 1 | 1 |
| 22364528 | 10.1021/jm201542d | Mus musculus | 1 |
| 31057728 | 10.1039/C8MD00548F | Prolyl hydroxylase EGLN3 | 1 |
| 31057728 | 10.1039/C8MD00548F | Unchecked | 1 |
| 31057728 | 10.1039/C8MD00548F | Lysine-specific demethylase 4A | 1 |
Data from ChEMBL 36 via Core Engine