Compound Detail
CHEMBL330227
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Basic Information
| ChEMBL ID | CHEMBL330227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJBHWFHBOPMXAM-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
4.67
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.88 | 4.695 | 13100.0 | 2 |
| K562 CHEMBL385 | IC50 | 4.74 | 4.74 | 18190.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.52 | 4.52 | 30350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay | 19481465 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of 5LOX-mediated LTB4 formation in stimulated human polymorphonuclear... | 19481465 |
| Prostaglandin G/H synthase 2 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay | 19481465 |
| HepG2 | IC50 | = | 13100.0 | nM | 4.88 | Cytotoxicity of compound against human liver tumor cell line (Hep-G2) was determ... | 15582432 |
| K562 | IC50 | = | 18190.0 | nM | 4.74 | Antiproliferative activity against human K562 cells after 48 hrs by MTT assay | 31278004 |
| A549 | IC50 | = | 30350.0 | nM | 4.52 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 31278004 |
| HepG2 | IC50 | = | 30760.0 | nM | 4.51 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 31278004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22142539 | 10.1016/j.bmcl.2011.11.030 | SH-SY5Y | 3 |
| 15109665 | 10.1016/j.bmcl.2004.02.067 | Rattus norvegicus | 2 |
| 19481465 | 10.1016/j.bmc.2009.05.018 | Prostaglandin G/H synthase 1 | 2 |
| 19481465 | 10.1016/j.bmc.2009.05.018 | Prostaglandin G/H synthase 2 | 2 |
| 19481465 | 10.1016/j.bmc.2009.05.018 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 15582432 | 10.1016/j.bmcl.2004.10.011 | HepG2 | 1 |
| 31278004 | 10.1016/j.bmc.2019.06.042 | K562 | 1 |
| 31278004 | 10.1016/j.bmc.2019.06.042 | A549 | 1 |
| 31278004 | 10.1016/j.bmc.2019.06.042 | HepG2 | 1 |
| 31278004 | 10.1016/j.bmc.2019.06.042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine