Compound Detail
CHEMBL509456
LEUKOTRIEN E4 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
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL509456 |
| Name | LEUKOTRIEN E4 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTZRAYGBFWZKMX-FRFVZSDQSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
4.31
ALogP
5
HBA
4
HBD
120.8
PSA (Ų)
0.14
QED
0
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.89
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | EC50 | 6.98 | 6.98 | 104.0 | 1 |
| Cysteinyl leukotriene receptor 2 CHEMBL4330 | EC50 | 6.53 | 6.53 | 293.0 | 1 |
| ATP-binding cassette sub-family C member 2 CHEMBL2073676 | IC50 | 5.01 | 5.01 | 9830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | EC50 | = | 1.3 | nM | 8.89 | Agonist activity at human P2Y12 receptor | 19739647 |
| Cysteinyl leukotriene receptor 1 | EC50 | = | 104.0 | nM | 6.98 | Agonist activity at human CysLT1 receptor | 34767347 |
| Cysteinyl leukotriene receptor 2 | EC50 | = | 293.0 | nM | 6.53 | Agonist activity at human CysLT2 receptor | 34767347 |
| ATP-binding cassette sub-family C member 2 | IC50 | = | 9830.0 | nM | 5.01 | TP_TRANSPORTER: inhibition of E217betaG uptake (E217betaG: 0.055 uM) in membrane... | 11306690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31626541 | 10.1021/acs.jmedchem.9b01463 | ADMET | 3 |
| 19193010 | 10.1021/jm801389m | Multidrug resistance-associated protein 1 | 1 |
| 19739647 | 10.1021/jm900945d | P2Y purinoceptor 12 | 1 |
| 10358072 | 10.1074/jbc.274.24.17159 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 8640791 | - | Multidrug resistance-associated protein 1 | 1 |
| 2172249 | 10.1016/s0021-9258(17)30655-5 | ATP-binding cassette sub-family C member 2 | 1 |
| 11306690 | 10.1124/mol.59.5.1077 | ATP-binding cassette sub-family C member 2 | 1 |
| 34767347 | 10.1021/acs.jmedchem.1c01078 | Cysteinyl leukotriene receptor 1 | 1 |
| 34767347 | 10.1021/acs.jmedchem.1c01078 | Cysteinyl leukotriene receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine