Compound Detail
CHEMBL2323511
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Basic Information
| ChEMBL ID | CHEMBL2323511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLYKGAOPLXCEPT-UHFFFAOYSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
3.31
ALogP
6
HBA
1
HBD
94.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.47
EC50 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 9.85 | 9.85 | 0.1 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.9 | 4.9 | 12640.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.03 | 4.03 | 93000.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 0.14 | nM | 9.85 | Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells c... | 23432095 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 12640.0 | nM | 4.9 | Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 93000.0 | nM | 4.03 | Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(... | 23432095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23432095 | 10.1021/jm3017656 | Unchecked | 4 |
| 23432095 | 10.1021/jm3017656 | Androgen receptor | 2 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C3 | 2 |
| 23432095 | 10.1021/jm3017656 | Prostaglandin G/H synthase 1 | 2 |
| 23432095 | 10.1021/jm3017656 | Prostaglandin G/H synthase 2 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C4 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C1 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C2 | 1 |
Data from ChEMBL 36 via Core Engine