Compound Detail
CHEMBL4561572
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Basic Information
| ChEMBL ID | CHEMBL4561572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFJFOCDCCGFTGX-CXUHLZMHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
2.49
ALogP
8
HBA
1
HBD
119.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UO-31 CHEMBL614388 | IC50 | 8.06 | 8.06 | 8.6 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.38 | 6.38 | 412.3 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.01 | 5.01 | 9870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UO-31 | IC50 | = | 8.604 | nM | 8.06 | Antiproliferative against human UO31 cells incubated for 24 hrs by MTT assay | 31539778 |
| Prostaglandin G/H synthase 2 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human recombinant COX-2 by EIA method | 31539778 |
| Epidermal growth factor receptor | IC50 | = | 412.3 | nM | 6.38 | Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 re... | 31539778 |
| Prostaglandin G/H synthase 1 | IC50 | = | 9870.0 | nM | 5.01 | Inhibition of ovine COX-1 by EIA method | 31539778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31539778 | 10.1016/j.ejmech.2019.111693 | Prostaglandin G/H synthase 1 | 1 |
| 31539778 | 10.1016/j.ejmech.2019.111693 | Prostaglandin G/H synthase 2 | 1 |
| 31539778 | 10.1016/j.ejmech.2019.111693 | Unchecked | 1 |
| 31539778 | 10.1016/j.ejmech.2019.111693 | UO-31 | 1 |
| 31539778 | 10.1016/j.ejmech.2019.111693 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine