Compound Detail
CHEMBL4457557
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Basic Information
| ChEMBL ID | CHEMBL4457557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHEGDWIZAOPGIY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
4.06
ALogP
2
HBA
2
HBD
80.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Group 10 secretory phospholipase A2 CHEMBL4342 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 81.0 | % | Rattus norvegicus |
| F | 82.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase A2, membrane associated | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-s... | 27774123 |
| Group 10 secretory phospholipase A2 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-s... | 27774123 |
| Unchecked | IC50 | = | 360.0 | nM | 6.44 | Inhibition of recombinant sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn... | 27774123 |
| Solute carrier organic anion transporter family member 1B1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human OATP1B1 expressed in HEK293 cells assessed as reduction in p... | 27774123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27774123 | 10.1021/acsmedchemlett.6b00188 | ADMET | 8 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Unchecked | 2 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Voltage-dependent T-type calcium channel subunit alpha-1H | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Cytochrome P450 2C8 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Cytochrome P450 1A2 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Cytochrome P450 2D6 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Cytochrome P450 2C19 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Cytochrome P450 2C9 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Cytochrome P450 3A4 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | A-type voltage-gated potassium channel KCND3 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Phospholipase A2, membrane associated | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Secretory phospholipase A2 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Group 10 secretory phospholipase A2 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | No relevant target | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27774123 | 10.1021/acsmedchemlett.6b00188 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine