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Compound Detail

CHEMBL2441375

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O=C(Nc1ccc2c(c1)B(O)OC2)c1c(C(F)(F)F)ccc(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441375
Phase Preclinical
Structure Type MOL
InChI Key NUGMIZCCBJBPOC-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9BClF4NO3
MW 373.50

Activity Summary

IC50 3 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PBMC
CHEMBL613107
 IC50 6.72 6.5067 190.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 70100.0 ng.hr.mL-1 Mus musculus
AUC 43400.0 ng.hr.mL-1 Mus musculus
CL 0.6833 mL.min-1.kg-1 Mus musculus
Cmax 15127.18 nM Mus musculus
F 71.0 % Mus musculus
T1/2 13.3 hr Mus musculus
T1/2 7.85 hr Mus musculus
Tmax 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PBMC IC50 = 190.0 nM 6.72 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 24075731
PBMC IC50 = 320.0 nM 6.5 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 24075731
PBMC IC50 = 500.0 nM 6.3 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 24075731

Literature References

PubMed DOI Target Context # Activities
24075731 10.1016/j.bmcl.2013.08.096 Mus musculus 19
24075731 10.1016/j.bmcl.2013.08.096 PBMC 4
24075731 10.1016/j.bmcl.2013.08.096 Tyrosine-protein kinase JAK1 1
24075731 10.1016/j.bmcl.2013.08.096 RAC-beta serine/threonine-protein kinase 1
24075731 10.1016/j.bmcl.2013.08.096 RAC-gamma serine/threonine-protein kinase 1
24075731 10.1016/j.bmcl.2013.08.096 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
24075731 10.1016/j.bmcl.2013.08.096 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
24075731 10.1016/j.bmcl.2013.08.096 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
24075731 10.1016/j.bmcl.2013.08.096 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
24075731 10.1016/j.bmcl.2013.08.096 Mitogen-activated protein kinase 8 1
24075731 10.1016/j.bmcl.2013.08.096 Mitogen-activated protein kinase 9 1
24075731 10.1016/j.bmcl.2013.08.096 Mitogen-activated protein kinase 10 1
24075731 10.1016/j.bmcl.2013.08.096 Tyrosine-protein kinase JAK2 1
24075731 10.1016/j.bmcl.2013.08.096 Tyrosine-protein kinase JAK3 1
24075731 10.1016/j.bmcl.2013.08.096 Protein kinase C beta type 1
24075731 10.1016/j.bmcl.2013.08.096 Rho-associated protein kinase 1 1
24075731 10.1016/j.bmcl.2013.08.096 Rho-associated protein kinase 2 1
24075731 10.1016/j.bmcl.2013.08.096 Unchecked 1
24075731 10.1016/j.bmcl.2013.08.096 Protein kinase C alpha type 1
24075731 10.1016/j.bmcl.2013.08.096 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine