Compound Detail
CHEMBL4082622
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(-c2cc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4082622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNORNMPAKCRTJW-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
621.6
MW (Da)
3.55
ALogP
12
HBA
1
HBD
171.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.35 | 5.35 | 4480.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.26 | 5.26 | 5510.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.07 | 5.07 | 8460.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.02 | 5.02 | 9620.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.28 | 4.28 | 53080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using ar... | 28720504 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 870.0 | nM | 6.06 | Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in ca... | 28720504 |
| A549 | IC50 | = | 4480.0 | nM | 5.35 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 28720504 |
| HeLa | IC50 | = | 5510.0 | nM | 5.26 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 28720504 |
| HT-29 | IC50 | = | 8460.0 | nM | 5.07 | Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay | 28720504 |
| SMMC-7721 | IC50 | = | 9620.0 | nM | 5.02 | Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa... | 28720504 |
| Prostaglandin G/H synthase 1 | IC50 | = | 53080.0 | nM | 4.28 | Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using ar... | 28720504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28720504 | 10.1016/j.bmcl.2017.07.020 | A549 | 31 |
| 28720504 | 10.1016/j.bmcl.2017.07.020 | Prostaglandin G/H synthase 1 | 1 |
| 28720504 | 10.1016/j.bmcl.2017.07.020 | Prostaglandin G/H synthase 2 | 1 |
| 28720504 | 10.1016/j.bmcl.2017.07.020 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 28720504 | 10.1016/j.bmcl.2017.07.020 | Unchecked | 1 |
| 28720504 | 10.1016/j.bmcl.2017.07.020 | HT-29 | 1 |
| 28720504 | 10.1016/j.bmcl.2017.07.020 | HeLa | 1 |
| 28720504 | 10.1016/j.bmcl.2017.07.020 | SMMC-7721 | 1 |
| 28720504 | 10.1016/j.bmcl.2017.07.020 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine