Compound Detail
CHEMBL1650652
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Basic Information
| ChEMBL ID | CHEMBL1650652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUOAAGDQRNIMNN-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
5.29
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.44 | 7.19 | 36.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 6.02 | 6.02 | 959.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.22 | 5.22 | 6030.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.93 | 4.93 | 11850.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.72 | 4.72 | 19040.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 36.0 | nM | 7.44 | Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid s... | 21189020 |
| Cytochrome P450 3A4 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human CYP3A4 | 21189020 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 115.0 | nM | 6.94 | Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by flu... | 21189020 |
| Cytochrome P450 2C9 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of human CYP2C9 | 21189020 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 959.0 | nM | 6.02 | Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid s... | 21189020 |
| Cytochrome P450 2C19 | IC50 | = | 6030.0 | nM | 5.22 | Inhibition of human CYP2C19 | 21189020 |
| Cytochrome P450 2B6 | IC50 | = | 11850.0 | nM | 4.93 | Inhibition of human CYP2B6 | 21189020 |
| Cytochrome P450 1A2 | IC50 | = | 19040.0 | nM | 4.72 | Inhibition of human CYP1A2 | 21189020 |
| Cytochrome P450 2D6 | IC50 | = | 24800.0 | nM | 4.61 | Inhibition of human CYP2D6 | 21189020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21189020 | 10.1021/jm1009082 | 17-beta-hydroxysteroid dehydrogenase type 1 | 4 |
| 21189020 | 10.1021/jm1009082 | 17-beta-hydroxysteroid dehydrogenase type 2 | 3 |
| 21189020 | 10.1021/jm1009082 | Estrogen receptor beta | 1 |
| 21189020 | 10.1021/jm1009082 | Estrogen receptor | 1 |
| 21189020 | 10.1021/jm1009082 | Unchecked | 1 |
| 21189020 | 10.1021/jm1009082 | Cytochrome P450 1A2 | 1 |
| 21189020 | 10.1021/jm1009082 | Cytochrome P450 2B6 | 1 |
| 21189020 | 10.1021/jm1009082 | Cytochrome P450 2C9 | 1 |
| 21189020 | 10.1021/jm1009082 | Cytochrome P450 2C19 | 1 |
| 21189020 | 10.1021/jm1009082 | Cytochrome P450 2D6 | 1 |
| 21189020 | 10.1021/jm1009082 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine