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Compound Detail

CHEMBL3426944

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O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426944
Phase Preclinical
Structure Type MOL
InChI Key AEDMWJARWOMJKQ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

466.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15BF4N2O4S
MW 466.22

Activity Summary

IC50 8 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.68 7.4775 21.0 4
Interleukin-8 receptors, CXCR1/CXCR2
CHEMBL2096909
 IC50 7.66 7.66 22.0 2
C-X-C chemokine receptor type 1
CHEMBL4029
 IC50 7.51 7.51 31.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
AUC 2517.59 ng.hr.mL-1 Rattus norvegicus
AUC 2517.59 ng.hr.mL-1 Rattus norvegicus
AUC - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 21.0 nM 7.68 Inhibition of CXCR2 (unknown origin) transfected with RBL cells 25933594
C-X-C chemokine receptor type 2 IC50 = 21.0 nM 7.68 Antagonist activity at CXCR2 (unknown origin) transfected in RBL cells assessed ... 26248802
Interleukin-8 receptors, CXCR1/CXCR2 IC50 = 22.0 nM 7.66 Antagonist activity at CXCR1/CXCR2 in human PMN cells assessed as inhibition of ... 25933594
Interleukin-8 receptors, CXCR1/CXCR2 IC50 = 22.0 nM 7.66 Antagonist activity at CXCR1/CXCR2 in isolated human PMN assessed as inhibition ... 26248802
C-X-C chemokine receptor type 2 IC50 = 22.0 nM 7.66 In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated... -
C-X-C chemokine receptor type 1 IC50 = 31.0 nM 7.51 Inhibition of CXCR1 (unknown origin) transfected with RBL cells 25933594
C-X-C chemokine receptor type 1 IC50 = 31.0 nM 7.51 Antagonist activity at CXCR1 (unknown origin) transfected in RBL cells assessed ... 26248802
C-X-C chemokine receptor type 2 IC50 = 130.0 nM 6.89 Inhibition of CXCR2 (unknown origin) expressed in PathHunter celline by beta-arr... 25933594

Literature References

PubMed DOI Target Context # Activities
25933594 10.1016/j.bmcl.2015.04.041 Rattus norvegicus 5
26248802 10.1016/j.bmcl.2015.07.090 Plasma 4
26248802 10.1016/j.bmcl.2015.07.090 Rattus norvegicus 3
25933594 10.1016/j.bmcl.2015.04.041 C-X-C chemokine receptor type 2 2
25933594 10.1016/j.bmcl.2015.04.041 Liver microsome 1
25933594 10.1016/j.bmcl.2015.04.041 C-X-C chemokine receptor type 1 1
25933594 10.1016/j.bmcl.2015.04.041 Interleukin-8 receptors, CXCR1/CXCR2 1
25933594 10.1016/j.bmcl.2015.04.041 ADMET 1
26248802 10.1016/j.bmcl.2015.07.090 C-X-C chemokine receptor type 1 1
26248802 10.1016/j.bmcl.2015.07.090 C-X-C chemokine receptor type 2 1
26248802 10.1016/j.bmcl.2015.07.090 Interleukin-8 receptors, CXCR1/CXCR2 1
26248802 10.1016/j.bmcl.2015.07.090 No relevant target 1

Data from ChEMBL 36 via Core Engine