Compound Detail
CHEMBL2041178
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CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2041178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRIBBXXALNMJDD-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
4.22
ALogP
8
HBA
1
HBD
120.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 CHEMBL3028 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Egl nine homolog 1 CHEMBL5697 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Prolyl hydroxylase EGLN3 CHEMBL5705 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of PHD1 | 22364528 |
| Egl nine homolog 1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cell... | 22364528 |
| Prolyl hydroxylase EGLN3 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of PHD3 | 22364528 |
| Cytochrome P450 2D6 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of CYP2D6 | 22364528 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8500.0 | nM | 5.07 | Binding affinity to human Erg | 22364528 |
| Cytochrome P450 2C9 | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of CYP2C9 | 22364528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22364528 | 10.1021/jm201542d | Mus musculus | 2 |
| 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