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Compound Detail

CHEMBL17344

RITOLUKAST
🧪 Phase II
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🧪 Phase II
O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17344
Name RITOLUKAST
Phase Phase II
Structure Type MOL
InChI Key GOHUJGMYCZDYDF-UHFFFAOYSA-N

Known Names

Ritolukast WY-48252
9
Targets
14
Activities
3
Assay Types
2
PK Parameters
20
Publications
2
Known Names

Molecular Properties

382.4
MW (Da)
4.08
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -ast
USAN Year 1990

Extended Properties

Molecular Formula C17H13F3N2O3S
MW 382.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 5.7
Ki 3 meas. best 7.46
Kd 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 Kd 7.62 7.62 24.0 1
Cysteinyl leukotriene receptor
CHEMBL2094254
 Ki 7.46 7.46 35.0 1
Cysteinyl leukotriene receptor 1
CHEMBL5645
 Ki 7.46 7.46 35.0 2
Unchecked
CHEMBL612545
 Kd 7.46 7.46 35.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 5.7 5.52 2000.0 2
Cyclooxygenase
CHEMBL2095157
 IC50 5.48 5.26 3300.0 2
Rattus norvegicus
CHEMBL376
 IC50 5.48 5.41 3300.0 2
ADMET
CHEMBL612558
 IC50 5.37 5.37 4300.0 1
Mus musculus
CHEMBL375
 IC50 5.36 5.36 4400.0 1
Cysteinyl leukotriene receptor
CHEMBL2094254
 IC50 5.22 5.22 6000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 49.0 % -
T1/2 0.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus Kd = 23.99 nM 7.62 The compound was tested for blocking of LTD4-induced contractions of guinea pig ... 1635053
Unchecked Kd = 35.0 nM 7.46 Binding studies using tritium-labelled leukotriene D4 2498516
Cysteinyl leukotriene receptor Ki = 35.0 nM 7.46 Binding affinity against Cysteinyl leukotriene D4 receptor 8709092
Cysteinyl leukotriene receptor 1 Ki = 35.0 nM 7.46 Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung ... 2157010
Cysteinyl leukotriene receptor 1 Ki = 35.0 nM 7.46 Compound was evaluated for its ability to displace [3H]LTD4 from LTD4 receptor i... 1849993
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 2000.0 nM 5.7 Concentration for 50% inhibition of A-23187-stimulated radiolabeled 5-HETE and T... 2104935
Rattus norvegicus IC50 = 3300.0 nM 5.48 The compound was tested for inhibitory activity against synthesis of immunoreact... 1635053
Cyclooxygenase IC50 = 3300.0 nM 5.48 Inhibitory concentration to inhibit Prostaglandin G/H synthase in the rat 2498516
ADMET IC50 = 4300.0 nM 5.37 The compound was tested for inhibitory activity which inhibits prostaglandin E2[... 1635053
Mus musculus IC50 = 4400.0 nM 5.36 The compound was tested for inhibitory activity which inhibits LTC4 synthesis by... 1635053
Rattus norvegicus IC50 = 4600.0 nM 5.34 The compound was tested for inhibitory activity against synthesis of immunoreact... 1635053
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 4600.0 nM 5.34 Inhibitory concentration to inhibit 5-lipoxygenase in the rat 2498516
Cysteinyl leukotriene receptor IC50 = 6000.0 nM 5.22 Inhibitory activity to block binding of [3H]leukotriene D4 to LTD4 receptor site... 2547071
Cyclooxygenase IC50 = 9100.0 nM 5.04 Concentration for 50% inhibition of A-23187-stimulated radiolabeled 5-HETE and T... 2104935

Literature References

PubMed DOI Target Context # Activities
2498516 10.1021/jm00126a006 Cavia porcellus 12
2104935 10.1021/jm00163a039 Cavia porcellus 5
2547071 10.1021/jm00128a028 Cavia porcellus 3
1635053 10.1021/jm00092a001 Rattus norvegicus 3
1635053 10.1021/jm00092a001 ADMET 3
2547071 10.1021/jm00128a028 Cysteinyl leukotriene receptor 2
1635053 10.1021/jm00092a001 Cavia porcellus 2
2104935 10.1021/jm00163a039 Polyunsaturated fatty acid 5-lipoxygenase 1
2498516 10.1021/jm00126a006 Rattus norvegicus 1
2498516 10.1021/jm00126a006 Unchecked 1
2498516 10.1021/jm00126a006 Cyclooxygenase 1
2498516 10.1021/jm00126a006 Polyunsaturated fatty acid 5-lipoxygenase 1
2498516 10.1021/jm00126a006 No relevant target 1
2498516 10.1021/jm00126a006 Cysteinyl leukotriene receptor 1
2104935 10.1021/jm00163a039 Cyclooxygenase 1
8709092 10.1021/jm960088k Cysteinyl leukotriene receptor 1
1635053 10.1021/jm00092a001 Mus musculus 1
1849993 10.1021/jm00108a001 Cavia porcellus 1
1849993 10.1021/jm00108a001 Cysteinyl leukotriene receptor 1 1
2157010 10.1021/jm00166a017 Cysteinyl leukotriene receptor 1 1

Data from ChEMBL 36 via Core Engine