Compound Detail
CHEMBL3576986
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COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3576986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXGKBHNNKBZUSL-SANMLTNESA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
600.6
MW (Da)
2.87
ALogP
8
HBA
3
HBD
156.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.33
Ki 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.02 | 6.02 | 946.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.0 | 5.0 | 9890.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 7.91 | 10'3/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara... | 25956953 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Inhibition of soyabean 5-LOX using arachidonic acid as substrate by microplate s... | 25956953 |
| Unchecked | Ki | = | 946.0 | nM | 6.02 | Competitive inhibition of soyabean 5-LOX by UV-Visible spectrophotometry | 25956953 |
| Prostaglandin G/H synthase 2 | Ki | = | 2900.0 | nM | 5.54 | Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometr... | 25956953 |
| Prostaglandin G/H synthase 1 | IC50 | = | 9890.0 | nM | 5.0 | 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