Compound Detail
CHEMBL5440157
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Basic Information
| ChEMBL ID | CHEMBL5440157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEGOOTALFMAFPK-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.44
ALogP
6
HBA
2
HBD
123.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 8.49 | 8.145 | 3.2 | 2 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 6.35 | 6.345 | 450.0 | 2 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1900.0 | ng.hr.mL-1 | Mus musculus |
| CL | 35.9 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 517.0 | nM | Mus musculus |
| T1/2 | 0.3217 | hr | Homo sapiens |
| T1/2 | 0.475 | hr | Mus musculus |
| T1/2 | 2.15 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as su... | 37369108 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]E1 as sub... | 37369108 |
| Steryl-sulfatase | IC50 | = | 450.0 | nM | 6.35 | Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate... | 37369108 |
| Steryl-sulfatase | IC50 | = | 460.0 | nM | 6.34 | Irreversible inhibition of human STS expressed in human T47D cells using [3H]E1S... | 37369108 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]E2 as su... | 37369108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37369108 | 10.1021/acs.jmedchem.3c00571 | ADMET | 7 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | Steryl-sulfatase | 2 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | No relevant target | 2 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | Unchecked | 1 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | HEK293 | 1 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | HepG2 | 1 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine