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Compound Detail

CHEMBL292782

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CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292782
Phase Preclinical
Structure Type MOL
InChI Key DCTKEJXAVFAMFK-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

600.6
MW (Da)
6.58
ALogP
7
HBA
3
HBD
143.5
PSA (Ų)
0.11
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 C34H29FO9
MW 600.59
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness 0.12

Activity Summary

Ki 8 meas. best 10.4
IC50 5 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor
CHEMBL2095160
 Ki 10.4 9.865 0.0 2
Leukotriene B4 receptor 1
CHEMBL3911
 Ki 10.4 9.6867 0.0 6
Leukotriene B4 receptor
CHEMBL2095160
 IC50 8.92 8.92 1.2 3
Homo sapiens
CHEMBL372
 IC50 8.92 8.92 1.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 Ki = 0.04 nM 10.4 Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membran... 8254628
Leukotriene B4 receptor 1 Ki = 0.04 nM 10.4 LTB4 receptor antagonist activity was determined by inhibition of specific bindi... -
Leukotriene B4 receptor Ki = 0.04 nM 10.4 Binding affinity towards Leukotriene B4 receptor guinea pig lung membrane using ... 7473568
Leukotriene B4 receptor 1 Ki = 0.47 nM 9.33 Compound was tested for inhibitory activity against human neutrophil LTB4 recept... 8709092
Leukotriene B4 receptor 1 Ki = 0.47 nM 9.33 Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expres... 8254628
Leukotriene B4 receptor 1 Ki = 0.47 nM 9.33 Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement... 7932560
Leukotriene B4 receptor 1 Ki = 0.47 nM 9.33 LTB4 receptor antagonist activity was determined by inhibition of specific bindi... -
Leukotriene B4 receptor Ki = 0.47 nM 9.33 Binding affinity towards human LTB4 receptor measured as inhibition of binding o... 7473568
Homo sapiens IC50 = 1.2 nM 8.92 Compound was tested in vitro inhibitory activity against human neutrophil CD11b/... 8709092
Leukotriene B4 receptor IC50 = 1.2 nM 8.92 Inhibition of LTB4-induced up-regulation of human neutrophil CD11b/CD18 integrin 8254628
Homo sapiens IC50 = 1.2 nM 8.92 Compound was tested for Leukotriene B4-mediated Up-regulation of human neutrophi... -
Leukotriene B4 receptor IC50 = 1.2 nM 8.92 Inhibition of LTB4 induced expression of human neutrophil integrin CD11b/CD18. 7473568
Leukotriene B4 receptor IC50 = 1.2 nM 8.92 Antagonist activity against LTB4 receptor in human Neutrophil incubated for 10 m... 37043995

Literature References

PubMed DOI Target Context # Activities
7473568 10.1021/jm00022a006 Leukotriene B4 receptor 3
8254628 10.1021/jm00076a030 Leukotriene B4 receptor 1 2
- 10.1016/S0960-894X(01)80105-0 Leukotriene B4 receptor 1 2
8709092 10.1021/jm960088k Leukotriene B4 receptor 1 1
8709092 10.1021/jm960088k Homo sapiens 1
8254628 10.1021/jm00076a030 Leukotriene B4 receptor 1
7932560 10.1021/jm00046a017 Leukotriene B4 receptor 1 1
- 10.1016/S0960-894X(01)80105-0 Homo sapiens 1
37043995 10.1016/j.ejmech.2023.115332 Leukotriene B4 receptor 1

Data from ChEMBL 36 via Core Engine