Compound Detail
CHEMBL2043004
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Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ncn1
Basic Information
| ChEMBL ID | CHEMBL2043004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGDWPIDXMHBDQC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.56
ALogP
7
HBA
1
HBD
102.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 CHEMBL3028 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Egl nine homolog 1 CHEMBL5697 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Prolyl hydroxylase EGLN3 CHEMBL5705 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 950.0 | nM | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of PHD1 | 22364528 |
| Egl nine homolog 1 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cell... | 22364528 |
| Prolyl hydroxylase EGLN3 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of PHD3 | 22364528 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 220.0 | nM | 6.66 | Binding affinity to human Erg | 22364528 |
| Cytochrome P450 2C9 | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of CYP2C9 | 22364528 |
| Cytochrome P450 3A4 | IC50 | = | 69000.0 | nM | 4.16 | Inhibition of CYP3A4 | 22364528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22364528 | 10.1021/jm201542d | Rattus norvegicus | 5 |
| 22364528 | 10.1021/jm201542d | Mus musculus | 3 |
| 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 2C9 | 1 |
| 22364528 | 10.1021/jm201542d | Cytochrome P450 2D6 | 1 |
| 22364528 | 10.1021/jm201542d | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 22364528 | 10.1021/jm201542d | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 22364528 | 10.1021/jm201542d | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine