Compound Detail
CHEMBL2323490
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Basic Information
| ChEMBL ID | CHEMBL2323490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOPOBSJDASSEKN-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
474.8
MW (Da)
3.50
ALogP
6
HBA
1
HBD
94.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.68
EC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.3 | 4.3 | 50130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 0.1 | nM | 10.0 | Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells c... | 23432095 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Prostaglandin G/H synthase 1 | IC50 | = | 2190.0 | nM | 5.66 | Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4... | 23432095 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 50130.0 | nM | 4.3 | Inhibition of human recombinant AKR1C2-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 | Prostaglandin G/H synthase 1 | 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 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine