Compound Detail
CHEMBL1688895
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Basic Information
| ChEMBL ID | CHEMBL1688895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPIWIFUAIGGWMR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
3.53
ALogP
7
HBA
0
HBD
100.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.85 | 6.85 | 141.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]... | 25462231 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]... | 25462231 |
| Aromatase | IC50 | = | 141.0 | nM | 6.85 | Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione a... | 21341743 |
| Aromatase | IC50 | = | 141.0 | nM | 6.85 | Inhibition of human placental microsomal CYP19 using [1beta-3H]androstenedione s... | 25462231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25462231 | 10.1016/j.ejmech.2014.10.021 | Unchecked | 2 |
| 21341743 | 10.1021/jm101120u | Aromatase | 1 |
| 21341743 | 10.1021/jm101120u | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 25462231 | 10.1016/j.ejmech.2014.10.021 | Aromatase | 1 |
| 25462231 | 10.1016/j.ejmech.2014.10.021 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 25462231 | 10.1016/j.ejmech.2014.10.021 | Cytochrome P450 11B1, mitochondrial | 1 |
| 25462231 | 10.1016/j.ejmech.2014.10.021 | Cytochrome P450 11B2, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine