Compound Detail
CHEMBL2041176
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COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
Basic Information
| ChEMBL ID | CHEMBL2041176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMMVRTXWYOGXHR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
4.74
ALogP
8
HBA
0
HBD
115.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 7.77 | 7.77 | 17.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.0 | 5.0 | 10000.0 | 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 | = | 17.0 | nM | 7.77 | Inhibition of PHD3 | 22364528 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 370.0 | nM | 6.43 | Binding affinity to human Erg | 22364528 |
| Cytochrome P450 2C9 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CYP2C9 | 22364528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Mus musculus | 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