Compound Detail
CHEMBL5184829
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O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5184829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGHYMBULABJHQT-OKNMBPCOSA-N |
3
Targets
3
Activities
1
Assay Types
10
PK Parameters
14
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
3.12
ALogP
5
HBA
2
HBD
92.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL4970 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 5.95 | 5.95 | 1121.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 50928.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 54539.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.2867 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 33983.18 | nM | Rattus norvegicus |
| Cmax | 21404.85 | nM | Rattus norvegicus |
| F | 21.4 | % | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| Tmax | - | hr | Rattus norvegicus |
| Tmax | 4.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14... | 35975976 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 25.0 | nM | 7.6 | Inhibition of rat CYP11B1 | 35975976 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 1121.0 | nM | 5.95 | Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14... | 35975976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35975976 | 10.1021/acs.jmedchem.2c01037 | ADMET | 10 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Unchecked | 4 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 11B1, mitochondrial | 2 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 11B2, mitochondrial | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Aromatase | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 1A2 | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 2C9 | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 2C19 | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 2D6 | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 3A4 | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | No relevant target | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | HepG2 | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | V79 | 1 |
Data from ChEMBL 36 via Core Engine