Compound Detail
CHEMBL2043002
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Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1nccc(O)n1
Basic Information
| ChEMBL ID | CHEMBL2043002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXBWIISLEGGOOQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
15
PK Parameters
6
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 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 CHEMBL3028 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Egl nine homolog 1 CHEMBL5697 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Prolyl hydroxylase EGLN3 CHEMBL5705 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1926.18 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 728.83 | ng.hr.mL-1 | Mus musculus |
| AUC | 21344.19 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 990.0 | nM | Rattus norvegicus |
| Cmax | 990.0 | nM | Mus musculus |
| Cmax | 1500.0 | nM | Canis lupus familiaris |
| F | 66.0 | % | Rattus norvegicus |
| F | 78.0 | % | Mus musculus |
| F | 26.0 | % | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Mus musculus |
| T1/2 | 13.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prolyl hydroxylase EGLN2 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of PHD1 | 22364528 |
| Egl nine homolog 1 | IC50 | = | 3.0 | nM | 8.52 | 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 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22364528 | 10.1021/jm201542d | Mus musculus | 7 |
| 22364528 | 10.1021/jm201542d | Rattus norvegicus | 6 |
| 22364528 | 10.1021/jm201542d | Canis familiaris | 6 |
| 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 |
Data from ChEMBL 36 via Core Engine