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Compound Detail

CHEMBL14823

SC-41390
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CCCc1c(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14823
Name SC-41390
Phase Preclinical
Structure Type MOL
InChI Key ZVVCSBSDFGYRCB-UHFFFAOYSA-N
3
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
5.43
ALogP
6
HBA
1
HBD
91.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36O7
MW 484.59
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.57

Activity Summary

IC50 21 meas. best 9.0
Ki 6 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 9.0 6.2611 1.0 9
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 9.0 7.1225 1.0 8
Leukotriene B4 receptor
CHEMBL2095160
 Ki 7.92 7.6475 12.0 4
Leukotriene B4 receptor
CHEMBL2095160
 IC50 6.7 6.1525 200.0 4
Leukotriene B4 receptor 1
CHEMBL3911
 Ki 6.66 6.605 220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1.0 nM 9.0 Compound was tested for inhibitory activity against leukotriene B4 induced neutr... -
Leukotriene B4 receptor 1 IC50 = 1.0 nM 9.0 Inhibitory activity against leukotriene B4 receptor -
Leukotriene B4 receptor Ki = 12.0 nM 7.92 Binding affinity towards human LTB4 receptor measured as inhibition of binding o... 7473568
Leukotriene B4 receptor Ki = 15.0 nM 7.82 Inhibition of specific binding of [3H]-LTB4 to LTB4 receptor in guinea pig lung ... -
Leukotriene B4 receptor Ki = 15.0 nM 7.82 Binding affinity towards Leukotriene B4 receptor guinea pig lung membrane using ... 7473568
Leukotriene B4 receptor 1 IC50 = 20.0 nM 7.7 Compound was tested for inhibitory activity against LTB4 (leukotriene) binding 8709092
Leukotriene B4 receptor 1 IC50 = 43.0 nM 7.37 Binding affinity towards Leukotriene B4 (LTB4) Receptor. (Experiment conducted i... 7699700
Leukotriene B4 receptor Ki = 93.0 nM 7.03 Inhibition of leukotriene B4 (LTB4) binding to its receptor on intact human neut... -
Leukotriene B4 receptor 1 IC50 = 140.0 nM 6.85 In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4) indu... -
Leukotriene B4 receptor IC50 = 200.0 nM 6.7 Inhibition of specific binding of [3H]LTB4 to LTB4 receptor in human neutrophils -
Leukotriene B4 receptor 1 Ki = 220.0 nM 6.66 Binding affinity against Leukotriene B4 receptor on intact differentiated U-937 ... 8230123
Leukotriene B4 receptor 1 Ki = 280.0 nM 6.55 In vitro antagonist activity against leukotriene B4 (LTB4) receptor in [3H]-LTB4... -
Leukotriene B4 receptor IC50 = 300.0 nM 6.52 Antagonist activity against LTB4 receptor in human Neutrophil incubated for 90 m... 37043995
Leukotriene B4 receptor 1 IC50 = 300.0 nM 6.52 Concentration inhibiting the binding of [3H]LTB4 to human neutrophils 1331462
Leukotriene B4 receptor 1 IC50 = 300.0 nM 6.52 Compound was evaluated in a human neutrophil leukotriene B4 receptor binding ass... 2542550
Leukotriene B4 receptor 1 IC50 = 300.0 nM 6.52 Inhibitory concentration against leukotriene receptor B4 (LTB4) in human polymor... 8410983
Leukotriene B4 receptor 1 IC50 = 320.0 nM 6.5 Binding affinity for Leukotriene B4 (LTB4) receptor 7699700
Homo sapiens IC50 = 832.0 nM 6.08 Tested for the ability to inhibit Leukotriene B4 (LTB4) induced chemotaxis. (Tes... 7699700
Homo sapiens IC50 = 832.0 nM 6.08 Compound was tested in vitro for inhibitory activity in LTB4 induced chemotaxis. 8709092
Homo sapiens IC50 = 920.0 nM 6.04 Tested for the ability to inhibit Leukotriene B4 (LTB4) induced degranulation. 7699700

Literature References

PubMed DOI Target Context # Activities
2542550 10.1021/jm00126a001 Homo sapiens 5
7699700 10.1021/jm00006a002 Cavia porcellus 5
7473568 10.1021/jm00022a006 Leukotriene B4 receptor 3
8709092 10.1021/jm960088k Homo sapiens 2
- 10.1016/S0960-894X(01)80833-7 Leukotriene B4 receptor 2
- 10.1016/S0960-894X(01)81000-3 Leukotriene B4 receptor 2
- 10.1016/S0960-894X(01)80853-2 Mus musculus 2
2542550 10.1021/jm00126a001 Leukotriene B4 receptor 1 2
- 10.1016/0960-894X(95)00135-G Leukotriene B4 receptor 1 2
7699700 10.1021/jm00006a002 Homo sapiens 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
7699700 10.1021/jm00006a002 Leukotriene B4 receptor 1 2
7699700 10.1021/jm00006a002 Mus musculus 1
8410983 10.1021/jm00070a015 Leukotriene B4 receptor 1 1
2542550 10.1021/jm00126a001 Cavia porcellus 1
8230123 10.1021/jm00074a014 Leukotriene B4 receptor 1 1
2542550 10.1021/jm00126a001 Unchecked 1
37043995 10.1016/j.ejmech.2023.115332 Leukotriene B4 receptor 1
1331462 10.1021/jm00100a034 Leukotriene B4 receptor 1 1
8709092 10.1021/jm960088k Cavia porcellus 1

Data from ChEMBL 36 via Core Engine