Compound Detail
CHEMBL304903
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Basic Information
| ChEMBL ID | CHEMBL304903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNIGVLQBCXKAGG-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
3.53
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.73 | 6.53 | 185.0 | 3 |
| Cytochrome P450 11B2, mitochondrial CHEMBL3237 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 4.4 | 4.4 | 39536.7 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 185.0 | nM | 6.73 | Inhibition of Human placental Cytochrome P450 19A1 | 7783141 |
| Aromatase | IC50 | = | 370.0 | nM | 6.43 | In vitro inhibitory activity against Cytochrome P450 19A1 using human placental ... | 8632407 |
| Aromatase | IC50 | = | 369.83 | nM | 6.43 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 3000.0 | nM | 5.52 | In vitro inhibition of ACTH-stimulated aldosterone biosynthesis in rat adrenal s... | 7783141 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 36000.0 | nM | 4.44 | In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using... | 8632407 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 39536.66 | nM | 4.4 | Inhibition of human testicular CYP17 | 28622580 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 55000.0 | nM | 4.26 | Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrena... | 8632407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783141 | 10.1021/jm00012a009 | Rattus norvegicus | 7 |
| 7783141 | 10.1021/jm00012a009 | Aromatase | 4 |
| 8632407 | 10.1021/jm950377t | Aromatase | 2 |
| 7783141 | 10.1021/jm00012a009 | Cytochrome P450 11B2, mitochondrial | 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 |
| 7783141 | 10.1021/jm00012a009 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
Data from ChEMBL 36 via Core Engine