Compound Detail
CHEMBL3576983
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COC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL3576983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUQKHTMNNVJCEH-ZEQRLZLVSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
637.7
MW (Da)
1.43
ALogP
11
HBA
3
HBD
195.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Ki 2 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.45 | 6.45 | 356.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 6.01 | 6.01 | 983.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.44 | 5.44 | 3630.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.12 | 4.12 | 76450.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 3.02 | 10'5/M | Glycine max |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 356.0 | nM | 6.45 | Competitive inhibition of soyabean 5-LOX by UV-Visible spectrophotometry | 25956953 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of soyabean 5-LOX using arachidonic acid as substrate by microplate s... | 25956953 |
| Prostaglandin G/H synthase 2 | Ki | = | 983.0 | nM | 6.01 | Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometr... | 25956953 |
| Prostaglandin G/H synthase 2 | IC50 | = | 3630.0 | nM | 5.44 | Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara... | 25956953 |
| Prostaglandin G/H synthase 1 | IC50 | = | 76450.0 | nM | 4.12 | Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid... | 25956953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Unchecked | 4 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 2 | 3 |
| 25956953 | 10.1016/j.ejmech.2015.04.044 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine