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Compound Detail

CHEMBL65061

LEUKOTRIENE_B4
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CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65061
Name LEUKOTRIENE_B4
Phase Preclinical
Structure Type MOL
InChI Key VNYSSYRCGWBHLG-AMOLWHMGSA-N
3
Targets
14
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
4.16
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H32O4
MW 336.47
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.89

Activity Summary

Ki 9 meas. best 9.92
IC50 5 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor
CHEMBL2095160
 Ki 9.92 9.52 0.1 3
Leukotriene B4 receptor 1
CHEMBL3911
 Ki 9.92 9.29 0.1 6
Homo sapiens
CHEMBL372
 IC50 8.75 8.75 1.8 1
Leukotriene B4 receptor
CHEMBL2095160
 IC50 8.72 8.72 1.9 1
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 8.72 8.3133 1.9 3

Pharmacokinetic Data

Parameter Value Units Species
Ka 67000.0 1/M Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 Ki = 0.12 nM 9.92 Tested for inhibition of specific binding of [3H]LTB4 to guinea pig lung membran... 8254628
Leukotriene B4 receptor 1 Ki = 0.12 nM 9.92 Compound was evaluated for inhibition of binding of [3H]LTB4 to LTB4 receptor in... -
Leukotriene B4 receptor 1 Ki = 0.12 nM 9.92 LTB4 receptor antagonist activity was determined by inhibition of specific bindi... -
Leukotriene B4 receptor Ki = 0.12 nM 9.92 Binding affinity towards Leukotriene B4 receptor guinea pig lung membrane using ... 7473568
Leukotriene B4 receptor Ki = 0.12 nM 9.92 Inhibition of specific binding of [3H]-LTB4 to LTB4 receptor in guinea pig lung ... -
Homo sapiens IC50 = 1.79 nM 8.75 Compound was tested for inhibitory activity against leukotriene B4 induced neutr... -
Leukotriene B4 receptor 1 IC50 = 1.9 nM 8.72 In vitro antagonistic activity towards LTB4 receptor was evaluated by inhibition... -
Leukotriene B4 receptor 1 IC50 = 1.9 nM 8.72 Inhibition of specific binding of [3H]LTB4 to Leukotriene B4 receptor in human n... 2170648
Leukotriene B4 receptor IC50 = 1.9 nM 8.72 Inhibition of specific binding of [3H]LTB4 to LTB4 receptor in human neutrophils -
Leukotriene B4 receptor 1 Ki = 1.9 nM 8.72 Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expres... 8254628
Leukotriene B4 receptor 1 Ki = 1.9 nM 8.72 LTB4 receptor antagonist activity was determined by inhibition of specific bindi... -
Leukotriene B4 receptor Ki = 1.9 nM 8.72 Binding affinity towards human LTB4 receptor measured as inhibition of binding o... 7473568
Leukotriene B4 receptor 1 Ki = 2.9 nM 8.54 Displacement of [3H]LTB4 from LTB4R 8496700
Leukotriene B4 receptor 1 IC50 = 32.0 nM 7.5 Inhibitory activity against leukotriene B4 receptor -

Literature References

PubMed DOI Target Context # Activities
8254628 10.1021/jm00076a030 Leukotriene B4 receptor 1 2
- 10.1016/S0960-894X(01)80999-9 Leukotriene B4 receptor 1 2
- 10.1016/S0960-894X(01)80105-0 Leukotriene B4 receptor 1 2
7473568 10.1021/jm00022a006 Leukotriene B4 receptor 2
- 10.1016/S0960-894X(01)81000-3 Leukotriene B4 receptor 2
8496700 10.1021/np50094a001 Leukotriene B4 receptor 1 2
32832019 10.1021/acsmedchemlett.0c00065 Unchecked 2
2170648 10.1021/jm00172a020 Leukotriene B4 receptor 1 1
- 10.1016/S0960-894X(01)80853-2 Leukotriene B4 receptor 1 1
- 10.1016/S0960-894X(01)80853-2 Homo sapiens 1
15993588 10.1016/j.bmcl.2005.05.125 Albumin 1
19036594 10.1016/j.bmc.2008.10.083 EA.hy 926 1
32832019 10.1021/acsmedchemlett.0c00065 Leukotriene B4 receptor 2 1

Data from ChEMBL 36 via Core Engine