Compound Detail
CHEMBL2041180
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COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
Basic Information
| ChEMBL ID | CHEMBL2041180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLBBPWTZWIHQLB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
3.96
ALogP
9
HBA
1
HBD
141.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 CHEMBL3028 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Egl nine homolog 1 CHEMBL5697 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Prolyl hydroxylase EGLN3 CHEMBL5705 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of PHD1 | 22364528 |
| Egl nine homolog 1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cell... | 22364528 |
| Prolyl hydroxylase EGLN3 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PHD3 | 22364528 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 46000.0 | nM | 4.34 | Binding affinity to human Erg | 22364528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22364528 | 10.1021/jm201542d | Mus musculus | 5 |
| 22364528 | 10.1021/jm201542d | Plasma | 4 |
| 22364528 | 10.1021/jm201542d | Egl nine homolog 1 | 1 |
| 22364528 | 10.1021/jm201542d | Prolyl hydroxylase EGLN2 | 1 |
| 22364528 | 10.1021/jm201542d | Prolyl hydroxylase EGLN3 | 1 |
| 22364528 | 10.1021/jm201542d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22364528 | 10.1021/jm201542d | Cytochrome P450 3A4 | 1 |
| 22364528 | 10.1021/jm201542d | Cytochrome P450 2C9 | 1 |
| 22364528 | 10.1021/jm201542d | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine