Compound Detail
CHEMBL3922888
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O=S(=O)(C1CC1)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3922888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDCOXTWMXYLSQV-YIXXDRMTSA-N |
5
Targets
5
Activities
1
Assay Types
12
PK Parameters
6
Publications
0
Known Names
Molecular Properties
593.5
MW (Da)
4.15
ALogP
8
HBA
0
HBD
86.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Steroid 21-hydroxylase CHEMBL2759 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.73 | 6.73 | 185.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 715.0 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 7576.0 | ng.hr.mL-1 | Cavia porcellus |
| CL | 23.8 | mL.min-1.kg-1 | Cavia porcellus |
| Cmax | 866.01 | nM | Cavia porcellus |
| Cmax | 2621.6 | nM | Cavia porcellus |
| F | 98.5 | % | Cavia porcellus |
| T1/2 | 0.3167 | hr | Cavia porcellus |
| T1/2 | 1.4 | hr | Cavia porcellus |
| T1/2 | 2.9 | hr | Cavia porcellus |
| Tmax | 0.08 | hr | Cavia porcellus |
| Tmax | 1.5 | hr | Cavia porcellus |
| Vd | 2.9 | L.kg-1 | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 3.7 | nM | 8.43 | Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 ce... | 27789139 |
| Steroid 21-hydroxylase | IC50 | = | 28.0 | nM | 7.55 | Inhibition of recombinant CYP21 (unknown origin) overexpressed in human AD293 ce... | 27789139 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 58.0 | nM | 7.24 | Inhibition of recombinant CYP11B1 (unknown origin) overexpressed in human AD293 ... | 27789139 |
| Cytochrome P450 3A4 | IC50 | = | 185.0 | nM | 6.73 | Inhibition of human Cyp3A4 using testosterone as substrate by LC-MS/MS analysis | 27789139 |
| Aromatase | IC50 | = | 1820.0 | nM | 5.74 | Inhibition of Cyp19 (unknown origin) | 27789139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27789139 | 10.1016/j.bmcl.2016.10.016 | ADMET | 13 |
| 27789139 | 10.1016/j.bmcl.2016.10.016 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 27789139 | 10.1016/j.bmcl.2016.10.016 | Cytochrome P450 11B1, mitochondrial | 1 |
| 27789139 | 10.1016/j.bmcl.2016.10.016 | Steroid 21-hydroxylase | 1 |
| 27789139 | 10.1016/j.bmcl.2016.10.016 | Aromatase | 1 |
| 27789139 | 10.1016/j.bmcl.2016.10.016 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine