Compound Detail
CHEMBL2413849
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Basic Information
| ChEMBL ID | CHEMBL2413849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGUMEWLTIYRZFH-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
14
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.49
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 9.47 | 8.6033 | 0.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 255.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 395.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 572.46 | nM | Rattus norvegicus |
| F | 65.0 | % | Rattus norvegicus |
| T1/2 | 0.46 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 0.34 | nM | 9.47 | Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione ... | 23845281 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human 17beta-HSD5 expressed in human CWR22R cells using androstene... | 23845281 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human AKR1C3-mediated 9,10-phenanthrenequinone reduction after 10 ... | 23845281 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23845281 | 10.1016/j.bmc.2013.06.025 | Rattus norvegicus | 8 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Aldo-keto reductase family 1 member C3 | 3 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Mus musculus | 2 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Plasma | 2 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Unchecked | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Cytochrome P450 2D6 | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Cytochrome P450 2C19 | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Cytochrome P450 2C9 | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Cytochrome P450 1A2 | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Aldo-keto reductase family 1 member C2 | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | No relevant target | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | ADMET | 1 |
| 23845281 | 10.1016/j.bmc.2013.06.025 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine