Compound Detail
CHEMBL4641359
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1
Basic Information
| ChEMBL ID | CHEMBL4641359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPPRAIYPPOVBQQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
10
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.0
MW (Da)
3.33
ALogP
6
HBA
0
HBD
74.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.95
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | EC50 | 7.95 | 7.95 | 11.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5660.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 2.1 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 69.0 | % | Rattus norvegicus |
| F | 37.0 | % | Macaca fascicularis |
| Fu | 0.066 | - | Rattus norvegicus |
| Fu | 0.036 | - | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harbo... | 32530624 |
| Cytochrome P450 11B1, mitochondrial | EC50 | = | 11.3 | nM | 7.95 | G-402 cell line assay: Herein we identified the use of the G-402 cell line as a ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32530624 | 10.1021/acs.jmedchem.0c00233 | ADMET | 12 |
| 32530624 | 10.1021/acs.jmedchem.0c00233 | No relevant target | 2 |
| 32530624 | 10.1021/acs.jmedchem.0c00233 | Cytochrome P450 11B2, mitochondrial | 1 |
| 32530624 | 10.1021/acs.jmedchem.0c00233 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine