Compound Detail
CHEMBL503179
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Basic Information
| ChEMBL ID | CHEMBL503179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHEMTWWLRLOBKI-UHFFFAOYSA-N |
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
343.8
MW (Da)
3.62
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.82 | 4.82 | 15270.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.31 | 4.31 | 48700.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 960.0 | nM | 6.02 | Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Prostaglandin G/H synthase 2 | IC50 | = | 3270.0 | nM | 5.49 | Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay | 23432095 |
| Prostaglandin G/H synthase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of COX1 | 19427206 |
| Prostaglandin G/H synthase 1 | IC50 | = | 15270.0 | nM | 4.82 | Inhibition of ovine COX1 by discontinuous radioactive TLC assay | 23432095 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 48700.0 | nM | 4.31 | Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 100000.0 | nM | 4.0 | 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 |
| 21405086 | 10.1021/jm101450p | RAW264.7 | 2 |
| 19427206 | 10.1016/j.bmcl.2009.04.078 | Prostaglandin G/H synthase 2 | 1 |
| 19427206 | 10.1016/j.bmcl.2009.04.078 | Prostaglandin G/H synthase 1 | 1 |
| 21405086 | 10.1021/jm101450p | N2a | 1 |
| 23432095 | 10.1021/jm3017656 | Prostaglandin G/H synthase 2 | 1 |
| 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