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Compound Detail

CHEMBL22033

ICI-198615
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COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22033
Name ICI-198615
Phase Preclinical
Structure Type MOL
InChI Key YRCPIXCRSAKRGM-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

548.6
MW (Da)
4.70
ALogP
8
HBA
2
HBD
128.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N4O6S
MW 548.62
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.30

Activity Summary

Kd 3 meas. best 10.1
Ki 3 meas. best 9.7
IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 Kd 10.1 10.1 0.1 1
Unchecked
CHEMBL612545
 Kd 10.1 10.1 0.1 1
Cysteinyl leukotriene receptor
CHEMBL2094254
 Ki 9.7 9.7 0.2 1
Cysteinyl leukotriene receptor 1
CHEMBL5645
 Ki 9.52 9.52 0.3 2
Cavia porcellus
CHEMBL369
 IC50 9.4 9.4 0.4 1
Cysteinyl leukotriene receptor
CHEMBL2094254
 IC50 9.0 9.0 1.0 1
Cysteinyl leukotriene receptor 1
CHEMBL5645
 Kd 4.52 4.52 30100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus Kd = 0.07943 nM 10.1 Antagonistic activity against LTD4 induced contraction in guinea pig trachea 1849993
Unchecked Kd = 0.07943 nM 10.1 Antagonist activity was determined 2167983
Cysteinyl leukotriene receptor Ki = 0.2 nM 9.7 In vitro binding affinity against cysteinyl leukotriene D4 receptor from guinea ... 2170649
Cysteinyl leukotriene receptor 1 Ki = 0.3 nM 9.52 Binding affinity against LTD4 receptor in guinea pig lung membranes. 1851845
Cysteinyl leukotriene receptor 1 Ki = 0.3 nM 9.52 Compound was evaluated for its ability to displace [3H]LTD4 from LTD4 receptor i... 1849993
Cavia porcellus IC50 = 0.4 nM 9.4 Inhibition of leukotriene-induced contractions of peripheral guinea pig lung str... 2170649
Cysteinyl leukotriene receptor IC50 = 1.0 nM 9.0 Inhibitory activity to block binding of [3H]leukotriene D4 to LTD4 receptor site... 2547071
Cysteinyl leukotriene receptor 1 Kd = 30100.0 nM 4.52 Dissociation constant for CysLT1 receptor was determined by the displacement of ... -

Literature References

PubMed DOI Target Context # Activities
2391686 10.1021/jm00171a018 Cavia porcellus 4
2547071 10.1021/jm00128a028 Cavia porcellus 4
2170649 10.1021/jm00172a024 Cavia porcellus 3
2547071 10.1021/jm00128a028 Cysteinyl leukotriene receptor 2
2391686 10.1021/jm00171a018 Cysteinyl leukotriene receptor 1 1
1851845 10.1021/jm00109a025 Cysteinyl leukotriene receptor 1 1
1849993 10.1021/jm00108a001 Cysteinyl leukotriene receptor 1 1
1849993 10.1021/jm00108a001 Cavia porcellus 1
2167983 10.1021/jm00171a043 Unchecked 1
2170649 10.1021/jm00172a024 Cysteinyl leukotriene receptor 1
- 10.1016/S0960-894X(97)00219-9 Cysteinyl leukotriene receptor 1 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine