Compound Detail
CHEMBL89768
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CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL89768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNAYQOBPAXEYLI-AAGWESIMSA-M |
| Parent Compound | CHEMBL15177 |
| Active Moiety | CHEMBL15177 |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
515.1
MW (Da)
6.48
ALogP
5
HBA
1
HBD
70.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.11
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor CHEMBL2094254 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | IC50 | 9.11 | 8.8433 | 0.8 | 3 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.12 | 5.12 | 7570.0 | 1 |
| ATP-binding cassette sub-family C member 2 CHEMBL5748 | IC50 | 4.68 | 4.68 | 20700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor | Ki | = | 0.2 | nM | 9.7 | Binding affinity against Cysteinyl leukotriene D4 receptor | 8709092 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 0.77 | nM | 9.11 | Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung ... | 2170650 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 1.5 | nM | 8.82 | Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung ... | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 2.5 | nM | 8.6 | Concentration required for inhibition of binding of [3H]-LTD4 to guinea pig lung... | - |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 3.1 | nM | 8.51 | In vitro inhibitory activity against Cysteinyl leukotriene D4 receptor from huma... | 2170650 |
| Multidrug resistance-associated protein 1 | IC50 | = | 7570.0 | nM | 5.12 | Inhibition of human MRP1 in human 2008 cells | 18707884 |
| ATP-binding cassette sub-family C member 2 | IC50 | = | 20700.0 | nM | 4.68 | Inhibition of human MRP2 expressed in dog MDCK2 cells | 18707884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 2170650 | 10.1021/jm00172a025 | Cysteinyl leukotriene receptor 1 | 2 |
| - | 10.1016/0960-894X(95)00023-M | Cysteinyl leukotriene receptor 1 | 2 |
| - | 10.1016/0960-894X(95)00023-M | Mus musculus | 2 |
| 18707884 | 10.1016/j.bmcl.2008.07.127 | ATP-dependent translocase ABCB1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | ATP-dependent translocase ABCB1 | 1 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Multidrug resistance-associated protein 1 | 1 |
| 18707884 | 10.1016/j.bmcl.2008.07.127 | ATP-binding cassette sub-family C member 2 | 1 |
| 8709092 | 10.1021/jm960088k | Cysteinyl leukotriene receptor | 1 |
| 18707884 | 10.1016/j.bmcl.2008.07.127 | Multidrug resistance-associated protein 1 | 1 |
| 2170650 | 10.1021/jm00172a025 | Rattus norvegicus | 1 |
| 2170650 | 10.1021/jm00172a025 | Cavia porcellus | 1 |
| 8709092 | 10.1021/jm960088k | Homo sapiens | 1 |
| 8709092 | 10.1021/jm960088k | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine