Compound Detail
CHEMBL1240537
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Basic Information
| ChEMBL ID | CHEMBL1240537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULFFSZMVURLRPK-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
1.91
ALogP
4
HBA
0
HBD
64.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 6.15 | 5.77 | 710.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 180.0 | nM | 6.75 | Inhibition of ovine COX1 assessed as reduction in PGH2 production by enzyme immu... | 29980364 |
| Prostaglandin G/H synthase 2 | IC50 | = | 710.0 | nM | 6.15 | Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immu... | 29980364 |
| Prostaglandin G/H synthase 2 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of sheep COX2 by spectrophotometry | 20804197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29980364 | 10.1016/j.bmc.2018.06.038 | Rattus norvegicus | 4 |
| 29980364 | 10.1016/j.bmc.2018.06.038 | Mus musculus | 4 |
| 20804197 | 10.1021/jm100398z | Rattus norvegicus | 2 |
| 29980364 | 10.1016/j.bmc.2018.06.038 | Prostaglandin G/H synthase 2 | 2 |
| 20804197 | 10.1021/jm100398z | NCI-H460 | 1 |
| 20804197 | 10.1021/jm100398z | K562 | 1 |
| 20804197 | 10.1021/jm100398z | Unchecked | 1 |
| 20804197 | 10.1021/jm100398z | ADMET | 1 |
| 20804197 | 10.1021/jm100398z | Prostaglandin G/H synthase 2 | 1 |
| 20804197 | 10.1021/jm100398z | Prostaglandin G/H synthase 1 | 1 |
| 20804197 | 10.1021/jm100398z | HT-29 | 1 |
| 29980364 | 10.1016/j.bmc.2018.06.038 | Unchecked | 1 |
| 29980364 | 10.1016/j.bmc.2018.06.038 | Prostaglandin G/H synthase 1 | 1 |
| 29980364 | 10.1016/j.bmc.2018.06.038 | HT-29 | 1 |
| 29980364 | 10.1016/j.bmc.2018.06.038 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine