Compound Detail
CHEMBL5561700
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Basic Information
| ChEMBL ID | CHEMBL5561700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLGCHYSXNQYQPY-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
431.2
MW (Da)
6.11
ALogP
4
HBA
1
HBD
64.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.61 | 6.61 | 247.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.01 | 6.01 | 983.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.8 | 5.8 | 1570.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 4.99 | 4.99 | 10220.0 | 1 |
| LX-2 CHEMBL5465457 | IC50 | 4.7 | 4.7 | 20010.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.68 | 4.68 | 20720.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.54 | 4.54 | 29174.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 247.0 | nM | 6.61 | Inhibition of human recombinant COX-2 by EIA method | 38626522 |
| Prostaglandin G/H synthase 1 | IC50 | = | 983.0 | nM | 6.01 | Inhibition of ovine COX-1 by EIA method | 38626522 |
| HeLa | IC50 | = | 1570.0 | nM | 5.8 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 38626522 |
| Hep 3B2 | IC50 | = | 4840.0 | nM | 5.32 | Antiproliferative activity against human Hep3B cells assessed as inhibition of c... | 38626522 |
| Caco-2 | IC50 | = | 10220.0 | nM | 4.99 | Antiproliferative activity against human Caco-2 cells assessed as inhibition of ... | 38626522 |
| LX-2 | IC50 | = | 20010.0 | nM | 4.7 | Antiproliferative activity against human LX2 cells assessed as inhibition of cel... | 38626522 |
| MCF7 | IC50 | = | 20720.0 | nM | 4.68 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38626522 |
| HepG2 | IC50 | = | 29174.0 | nM | 4.54 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 38626522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38626522 | 10.1016/j.ejmech.2024.116397 | HeLa | 11 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Hep 3B2 | 6 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Unchecked | 5 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | HepG2 | 5 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Prostaglandin G/H synthase 1 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Prostaglandin G/H synthase 2 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | Caco-2 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | MCF7 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | LX-2 | 1 |
| 38626522 | 10.1016/j.ejmech.2024.116397 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine