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Compound Detail

CHEMBL422598

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COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2/C=C/C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422598
Phase Preclinical
Structure Type MOL
InChI Key QQUXZUFSDIOIFJ-HTXNQAPBSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

563.7
MW (Da)
7.28
ALogP
6
HBA
2
HBD
106.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37NO6S
MW 563.72
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.32

Activity Summary

IC50 6 meas. best 6.88
Ki 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor 1
CHEMBL3911
 Ki 8.15 8.15 7.1 4
Homo sapiens
CHEMBL372
 IC50 6.88 6.694 131.0 5
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 6.88 6.88 131.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 Ki = 7.1 nM 8.15 Compound was tested for binding affinity against Leukotriene B4 receptor 8709092
Leukotriene B4 receptor 1 Ki = 7.1 nM 8.15 Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement... 7932560
Leukotriene B4 receptor 1 Ki = 7.1 nM 8.15 Binding affinity against LTB4 receptors in human PMNs 8410983
Leukotriene B4 receptor 1 Ki = 7.1 nM 8.15 Inhibition of [3H]LTB4 binding to human neutrophils 8809171
Homo sapiens IC50 = 131.0 nM 6.88 Compound was tested in vitro for inhibitory activity in LTB4 induced Ca mobiliza... 8709092
Homo sapiens IC50 = 131.0 nM 6.88 Concentration of test compound required to inhibit 50% LTB4-induced calcium mobi... 7932560
Leukotriene B4 receptor 1 IC50 = 131.0 nM 6.88 Inhibitory concentration against LTB4 receptors in human PMNs 8410983
Homo sapiens IC50 = 268.0 nM 6.57 Compound was tested in vitro inhibitory activity against LBT4 induced neutrophil... 8709092
Homo sapiens IC50 = 271.0 nM 6.57 Concentration of test compound required to inhibit 50% LTB4-induced degranulatio... 7932560
Homo sapiens IC50 = 268.0 nM 6.57 Inhibitory concentration against LTB4 induced degranulation in human PMNs 8410983

Literature References

PubMed DOI Target Context # Activities
7932560 10.1021/jm00046a017 Mus musculus 4
8410983 10.1021/jm00070a015 Mus musculus 3
8809171 10.1021/jm960248s Mus musculus 3
8709092 10.1021/jm960088k Homo sapiens 2
7932560 10.1021/jm00046a017 Homo sapiens 2
8410983 10.1021/jm00070a015 Leukotriene B4 receptor 1 2
8709092 10.1021/jm960088k Leukotriene B4 receptor 1 1
8709092 10.1021/jm960088k Mus musculus 1
8709092 10.1021/jm960088k Cavia porcellus 1
7932560 10.1021/jm00046a017 Leukotriene B4 receptor 1 1
8410983 10.1021/jm00070a015 Homo sapiens 1
8809171 10.1021/jm960248s Leukotriene B4 receptor 1 1

Data from ChEMBL 36 via Core Engine