Compound Detail
CHEMBL90585
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Basic Information
| ChEMBL ID | CHEMBL90585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMJBYWJCQGXHFI-SDNWHVSQSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
3.29
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.34 | 5.08 | 4600.0 | 4 |
| Aromatase CHEMBL3859 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 4600.0 | nM | 5.34 | In vitro inhibitory activity against Cytochrome P450 19A1 using human placental ... | 8632407 |
| Aromatase | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of rat ovarian aromatase | 26301554 |
| Aromatase | IC50 | = | 9300.0 | nM | 5.03 | In vitro inhibitory concentration against human placental Cytochrome P450 19A wa... | 1895288 |
| Aromatase | IC50 | = | 9332.54 | nM | 5.03 | Inhibition of human placental microsome CYP19 | 16279787 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrena... | 8632407 |
| Aromatase | IC50 | = | 11994.99 | nM | 4.92 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 37000.0 | nM | 4.43 | In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using... | 8632407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632407 | 10.1021/jm950377t | Aromatase | 2 |
| 1895288 | 10.1021/jm00113a004 | Aromatase | 2 |
| 8632407 | 10.1021/jm950377t | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 8632407 | 10.1021/jm950377t | Cytochrome P450 11B2, mitochondrial | 1 |
| 8632407 | 10.1021/jm950377t | Thromboxane-A synthase | 1 |
| 16279787 | 10.1021/jm058042r | Aromatase | 1 |
| 26301554 | 10.1016/j.ejmech.2015.08.010 | Aromatase | 1 |
| 34743062 | 10.1016/j.ejmech.2021.113964 | A-431 | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine