Compound Detail
CHEMBL4593409
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Basic Information
| ChEMBL ID | CHEMBL4593409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXRCDPVYRPKGGI-MRXNPFEDSA-N |
5
Targets
5
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
4.31
ALogP
2
HBA
2
HBD
80.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Secretory phospholipase A2 CHEMBL4524005 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.75 | 6.75 | 176.0 | 1 |
| Group 10 secretory phospholipase A2 CHEMBL4342 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 26029.47 | ng.hr.mL-1 | Mus musculus |
| AUC | 26141.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 106097.15 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 26626.98 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 9.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.8 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 76.3 | % | Mus musculus |
| F | 84.0 | % | Rattus norvegicus |
| F | 91.0 | % | Canis lupus familiaris |
| F | 81.0 | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase A2, membrane associated | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-s... | 27774123 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn... | 27774123 |
| Secretory phospholipase A2 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of sPLA2 in atherosclerotic plaque from coronary artery disease patie... | 27774123 |
| HepG2 | IC50 | = | 176.0 | nM | 6.75 | Inhibition of sPLA2-2A production in human HepG2 cells | 27774123 |
| Group 10 secretory phospholipase A2 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-s... | 27774123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774123 | 10.1021/acsmedchemlett.6b00188 | ADMET | 17 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Secretory phospholipase A2 | 3 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Unchecked | 2 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Cynomolgus monkey | 2 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Group 10 secretory phospholipase A2 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Phospholipase A2, membrane associated | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine