Compound Detail
CHEMBL5571891
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CCn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1
Basic Information
| ChEMBL ID | CHEMBL5571891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDGCUTVRQCCZKO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.0
MW (Da)
3.81
ALogP
6
HBA
0
HBD
74.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.96
IC50 1 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | EC50 | 7.96 | 7.96 | 11.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 0.23 | nM | 9.64 | Inhibition of human CYP11B2 stably expressed in G-402 cells | 38820853 |
| Cytochrome P450 11B1, mitochondrial | EC50 | = | 11.1 | nM | 7.96 | 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 |
|---|---|---|---|
| 38820853 | 10.1016/j.ejmech.2024.116521 | Cytochrome P450 11B2, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine