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Compound Detail

CHEMBL22776

POBILUKAST
🧪 Phase II
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🧪 Phase II
O=C(O)CCS[C@H](c1ccccc1CCCCCCCCc1ccccc1)[C@@H](O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22776
Name POBILUKAST
Phase Phase II
Structure Type MOL
InChI Key PZIFPMYXXCAOCC-JWQCQUIFSA-N

Known Names

Pobilukast SKF-104353
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
2
Known Names

Molecular Properties

458.6
MW (Da)
5.51
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -ast
USAN Year 1994

Extended Properties

Molecular Formula C26H34O5S
MW 458.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.18

Activity Summary

Ki 5 meas. best 8.3
Kd 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 Kd 8.6 8.6 2.5 2
Cysteinyl leukotriene receptor
CHEMBL2094254
 Ki 8.3 8.3 5.0 1
Cysteinyl leukotriene receptor 1
CHEMBL5645
 Ki 8.3 8.3 5.0 3
Cysteinyl leukotriene receptor 1
CHEMBL1798
 Ki 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus Kd = 2.512 nM 8.6 Compound was tested for LTD4 induced guinea pig trachea contraction 8709092
Cavia porcellus Kd = 2.512 nM 8.6 Antagonistic activity against LTD4 induced contraction in guinea pig trachea 1849993
Cysteinyl leukotriene receptor 1 Ki = 5.0 nM 8.3 Inhibition constant for displacement of [3H]-LTD4 on guinea pig lung parenchymal... 2342072
Cysteinyl leukotriene receptor Ki = 5.0 nM 8.3 Binding affinity against Cysteinyl leukotriene D4 receptor 8709092
Cysteinyl leukotriene receptor 1 Ki = 5.0 nM 8.3 Compound was evaluated for its ability to displace [3H]LTD4 from LTD4 receptor i... 1849993
Cysteinyl leukotriene receptor 1 Ki = 5.0 nM 8.3 Binding affinity against Cysteinyl leukotriene D4 receptor in guinea pig lung me... 3035179
Cysteinyl leukotriene receptor 1 Ki = 10.0 nM 8.0 Binding affinity against Cysteinyl leukotriene D4 receptor in human lung membran... 3035179

Literature References

PubMed DOI Target Context # Activities
3035179 10.1021/jm00389a001 Cysteinyl leukotriene receptor 1 3
8709092 10.1021/jm960088k Homo sapiens 2
3035179 10.1021/jm00389a001 Homo sapiens 2
2342072 10.1021/jm00168a037 Cysteinyl leukotriene receptor 1
2342072 10.1021/jm00168a037 Cysteinyl leukotriene receptor 1 1
8709092 10.1021/jm960088k Cysteinyl leukotriene receptor 1
8709092 10.1021/jm960088k Cavia porcellus 1
1849993 10.1021/jm00108a001 Cysteinyl leukotriene receptor 1 1
1849993 10.1021/jm00108a001 Cavia porcellus 1
3035179 10.1021/jm00389a001 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine