Compound Detail
CHEMBL2165314
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Basic Information
| ChEMBL ID | CHEMBL2165314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFPLDSTVYTXMTH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
2.64
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.57 | 6.57 | 268.0 | 2 |
| Aromatase CHEMBL1978 | IC50 | 6.35 | 6.35 | 447.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.6 | 5.57 | 2487.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 268.0 | nM | 6.57 | Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycortic... | 22861193 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 268.0 | nM | 6.57 | Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11... | 25874338 |
| Aromatase | IC50 | = | 447.0 | nM | 6.35 | Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendion... | 22861193 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 2487.0 | nM | 5.6 | Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11... | 25874338 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 2867.0 | nM | 5.54 | Inhibition of human CYP11B1 expressed in V79MZh cells using [14C]-11-deoxycortic... | 22861193 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22861193 | 10.1021/jm3004637 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 22861193 | 10.1021/jm3004637 | Unchecked | 1 |
| 22861193 | 10.1021/jm3004637 | Cytochrome P450 11B1, mitochondrial | 1 |
| 22861193 | 10.1021/jm3004637 | Cytochrome P450 11B2, mitochondrial | 1 |
| 22861193 | 10.1021/jm3004637 | Aromatase | 1 |
| 25874338 | 10.1016/j.ejmech.2015.04.013 | Cytochrome P450 11B1, mitochondrial | 1 |
| 25874338 | 10.1016/j.ejmech.2015.04.013 | Cytochrome P450 11B2, mitochondrial | 1 |
| 25874338 | 10.1016/j.ejmech.2015.04.013 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine