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Compound Detail

CHEMBL49210

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COc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)O)ccc4oc3c2CCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49210
Phase Preclinical
Structure Type MOL
InChI Key MTTBGOLFCYOWSV-GQCTYLIASA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
5.93
ALogP
6
HBA
2
HBD
123.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28O8
MW 516.55
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness 0.52

Activity Summary

IC50 8 meas. best 8.21
Ki 2 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor 1
CHEMBL3911
 Ki 8.23 7.79 5.9 2
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 8.21 7.7667 6.2 3
Homo sapiens
CHEMBL372
 IC50 7.26 6.164 55.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 Ki = 5.9 nM 8.23 Inhibition constant against binding of [3H]LTB4 to human neutrophils 8389876
Leukotriene B4 receptor 1 IC50 = 6.2 nM 8.21 In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition... -
Leukotriene B4 receptor 1 IC50 = 6.2 nM 8.21 Inhibition of specific binding of LTB4 ( 0.1 nM) to receptors on intact human ne... 8389876
Leukotriene B4 receptor 1 Ki = 45.0 nM 7.35 Compound was evaluated for inhibition of binding of [3H]LTB4 to LTB4 receptor in... -
Homo sapiens IC50 = 55.0 nM 7.26 Inhibition of luminol-dependent chemiluminescence induced by stimulating the neu... 8389876
Leukotriene B4 receptor 1 IC50 = 133.0 nM 6.88 The antagonist activity measured as inhibition of LTB4 response in aggregation o... 8389876
Homo sapiens IC50 = 900.0 nM 6.05 Compound was evaluated for inhibition of LTB4 induced chemotaxis of human neutro... -
Homo sapiens IC50 = 899.0 nM 6.05 LTB4-induced chemotaxis of the human neutrophils 8389876
Homo sapiens IC50 = 1599.0 nM 5.8 Inhibition of luminol-dependent chemiluminescence induced by stimulating the neu... 8389876
Homo sapiens IC50 = 2166.0 nM 5.66 The activity of suppression of the FMLP-mediated response 8389876

Literature References

PubMed DOI Target Context # Activities
8389876 10.1021/jm00064a006 Leukotriene B4 receptor 1 4
8389876 10.1021/jm00064a006 Homo sapiens 4
- 10.1016/S0960-894X(01)80999-9 Leukotriene B4 receptor 1 2
- 10.1016/S0960-894X(01)80999-9 Homo sapiens 1

Data from ChEMBL 36 via Core Engine