Compound Detail
CHEMBL5596467
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Basic Information
| ChEMBL ID | CHEMBL5596467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRARWETUOCZGOC-NTEUORMPSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
5.28
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 5.18 | 5.18 | 6610.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.1 | 5.1 | 7930.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.8 | 4.8 | 15680.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of COX-2 (unknown origin) | 38733884 |
| Hepatocyte growth factor receptor | IC50 | = | 6610.0 | nM | 5.18 | Inhibition of c-MET (unknown origin) | 38733884 |
| MDA-MB-231 | IC50 | = | 7930.0 | nM | 5.1 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 38733884 |
| HT-29 | IC50 | = | 10400.0 | nM | 4.98 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 38733884 |
| MCF7 | IC50 | = | 15680.0 | nM | 4.8 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 38733884 |
| A549 | IC50 | = | 37000.0 | nM | 4.43 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38733884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38733884 | 10.1016/j.ejmech.2024.116477 | Hepatocyte growth factor receptor | 1 |
| 38733884 | 10.1016/j.ejmech.2024.116477 | Prostaglandin G/H synthase 2 | 1 |
| 38733884 | 10.1016/j.ejmech.2024.116477 | MCF7 | 1 |
| 38733884 | 10.1016/j.ejmech.2024.116477 | HT-29 | 1 |
| 38733884 | 10.1016/j.ejmech.2024.116477 | MDA-MB-231 | 1 |
| 38733884 | 10.1016/j.ejmech.2024.116477 | A549 | 1 |
| 38733884 | 10.1016/j.ejmech.2024.116477 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine