Compound Detail

CHEMBL3125732

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COc1ccc(-c2nc3cc(-c4csc(C(N)=O)c4)cnc3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3125732
Phase	Preclinical
Structure Type	MOL
InChI Key	ULGOPTXVFIQHMI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

3.46

ALogP

HBA

HBD

93.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	7.52	7.045	30.0	2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	6.69	6.69	205.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.01	6.01	984.0	1
Aurora kinase B CHEMBL2185	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase TBK1	IC50	=	30.0	nM	7.52	Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as sub...	24462666
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	205.0	nM	6.69	Inhibition of IKK-epsilon (unknown origin) using 5FAM-AKELDQGSLCTpSFVGTLQ-NH2 as...	24462666
Serine/threonine-protein kinase TBK1	IC50	=	268.0	nM	6.57	Inhibition of TBK1 in HEK293 cells after 4.5 hrs by ISRE-luciferase reporter gen...	24462666
Cyclin-dependent kinase 2	IC50	=	984.0	nM	6.01	Inhibition of CDK2 (unknown origin)	24462666
Aurora kinase B	IC50	=	2300.0	nM	5.64	Inhibition of aurora B (unknown origin)	24462666

PubMed	DOI	Target Context	# Activities
24462666	10.1016/j.bmcl.2013.12.123	Serine/threonine-protein kinase TBK1	2
24462666	10.1016/j.bmcl.2013.12.123	Cyclin-dependent kinase 2	1
24462666	10.1016/j.bmcl.2013.12.123	Inhibitor of nuclear factor kappa-B kinase subunit epsilon	1
24462666	10.1016/j.bmcl.2013.12.123	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine