Compound Detail
CHEMBL4283851
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Basic Information
| ChEMBL ID | CHEMBL4283851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTTSXHQNYXLHAR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
433.2
MW (Da)
6.08
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Estradiol 17-beta-dehydrogenase 2 CHEMBL1914270 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 609.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 167.0 | nM | Mus musculus |
| T1/2 | 0.3167 | hr | Homo sapiens |
| T1/2 | 1.167 | hr | Mus musculus |
| Tmax | 6.0 | 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 | = | 0.4 | nM | 9.4 | Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate a... | 30480443 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... | 30480443 |
| Estradiol 17-beta-dehydrogenase 2 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of mouse microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate a... | 30480443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30480443 | 10.1021/acs.jmedchem.8b01373 | ADMET | 4 |
| 30480443 | 10.1021/acs.jmedchem.8b01373 | Mus musculus | 3 |
| 30480443 | 10.1021/acs.jmedchem.8b01373 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 30480443 | 10.1021/acs.jmedchem.8b01373 | Estradiol 17-beta-dehydrogenase 2 | 2 |
| 30480443 | 10.1021/acs.jmedchem.8b01373 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 30480443 | 10.1021/acs.jmedchem.8b01373 | Unchecked | 1 |
| 30480443 | 10.1021/acs.jmedchem.8b01373 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine