Compound Detail
CHEMBL3623735
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Basic Information
| ChEMBL ID | CHEMBL3623735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOSAIHVVLGCXQM-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
339.3
MW (Da)
5.79
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.24
EC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Taste receptor type 2 member 14 CHEMBL3309105 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.92 | 4.92 | 12000.0 | 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 | = | 57.0 | nM | 7.24 | Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate | 26372652 |
| Taste receptor type 2 member 14 | EC50 | = | 190.0 | nM | 6.72 | Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 a... | 36847646 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate | 26372652 |
| Prostaglandin G/H synthase 1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorime... | 26372652 |
| Prostaglandin G/H synthase 2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of COX2 (unknown origin) using arachidonic acid substrate by colorime... | 26372652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Acid-sensing ion channel 5 | 2 |
| 36847646 | 10.1021/acs.jmedchem.2c01997 | Taste receptor type 2 member 14 | 2 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Aldo-keto reductase family 1 member C3 | 1 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Aldo-keto reductase family 1 member C2 | 1 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Unchecked | 1 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Prostaglandin G/H synthase 1 | 1 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine