Compound Detail
CHEMBL1650654
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Basic Information
| ChEMBL ID | CHEMBL1650654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMEBSJDKEXDYPF-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
6
PK Parameters
14
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
5.17
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 5.75 | 5.75 | 1757.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.98 | 4.98 | 10450.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 337.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 93.0 | uL/min | Rattus norvegicus |
| Cmax | 134.4 | nM | Rattus norvegicus |
| T1/2 | 0.8333 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 53.0 | nM | 7.28 | Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid s... | 21189020 |
| Cytochrome P450 2C19 | IC50 | = | 680.0 | nM | 6.17 | Inhibition of human CYP2C19 | 21189020 |
| Cytochrome P450 3A4 | IC50 | = | 1070.0 | nM | 5.97 | Inhibition of human CYP3A4 | 21189020 |
| Cytochrome P450 2C9 | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of human CYP2C9 | 21189020 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 1757.0 | nM | 5.75 | Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid s... | 21189020 |
| Cytochrome P450 1A2 | IC50 | = | 10450.0 | nM | 4.98 | Inhibition of human CYP1A2 | 21189020 |
| Cytochrome P450 2B6 | IC50 | = | 10400.0 | nM | 4.98 | Inhibition of human CYP2B6 | 21189020 |
| Cytochrome P450 2D6 | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of human CYP2D6 | 21189020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21189020 | 10.1021/jm1009082 | Rattus norvegicus | 6 |
| 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 | Liver microsomes | 2 |
| 21189020 | 10.1021/jm1009082 | Caco-2 | 1 |
| 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