Compound Detail
CHEMBL1650645
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Basic Information
| ChEMBL ID | CHEMBL1650645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXMKFPDKHLZNID-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
6
PK Parameters
14
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
4.98
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.58 | 7.18 | 26.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 5.94 | 5.94 | 1157.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 5.27 | 5.27 | 5340.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.64 | 4.64 | 22900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 203.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 340.0 | uL/min | Rattus norvegicus |
| Cmax | 51.06 | nM | Rattus norvegicus |
| T1/2 | 0.2333 | hr | Rattus norvegicus |
| T1/2 | 1.5 | 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 |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human CYP1A2 | 21189020 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 26.0 | nM | 7.58 | Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid s... | 21189020 |
| Cytochrome P450 2C9 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human CYP2C9 | 21189020 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 165.0 | nM | 6.78 | Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by flu... | 21189020 |
| Cytochrome P450 3A4 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human CYP3A4 | 21189020 |
| Cytochrome P450 2C19 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of human CYP2C19 | 21189020 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 1157.0 | nM | 5.94 | Displacement of [3H]E2 from human placental 17beta-HSD2 after 10 mins by fluid s... | 21189020 |
| Cytochrome P450 2B6 | IC50 | = | 5340.0 | nM | 5.27 | Inhibition of human CYP2B6 | 21189020 |
| Cytochrome P450 2D6 | IC50 | = | 22900.0 | nM | 4.64 | 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