Compound Detail

CHEMBL556399

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Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL556399
Phase	Preclinical
Structure Type	MOL
InChI Key	VOUDEIAYNKZQKM-MYHMWQFYSA-N
Parent Compound	CHEMBL393525
Active Moiety	CHEMBL393525

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.3

MW (Da)

2.97

ALogP

HBA

HBD

110.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2498	IC50	9.52	9.52	0.3	1
MCF7 CHEMBL387	IC50	7.72	7.565	19.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.4	7.4	40.0	1
HeLa CHEMBL399	IC50	7.29	7.29	51.0	1
A-375 CHEMBL613859	IC50	7.24	7.24	58.0	1
A549 CHEMBL392	IC50	7.16	7.16	69.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	IC50	7.0	7.0	100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.07	6.07	850.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	0.3	nM	9.52	Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system b...	17601739
MCF7	IC50	=	19.0	nM	7.72	Inhibition of serum-induced proliferation of human MCF7 cells	17601739
MCF7	IC50	=	39.0	nM	7.41	Inhibition of serum-induced proliferation of human adriamycin-resistant MCF7 cel...	17601739
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	40.0	nM	7.4	Inhibition of His-tagged human p110gamma expressed in SF9/Baculovirus system by ...	17601739
HeLa	IC50	=	51.0	nM	7.29	Inhibition of serum-induced proliferation of human HeLa cells	17601739
A-375	IC50	=	58.0	nM	7.24	Inhibition of serum-induced proliferation of human A375 cells	17601739
A549	IC50	=	69.0	nM	7.16	Inhibition of serum-induced proliferation of human A549 cells	17601739
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	IC50	=	100.0	nM	7.0	Inhibition of glu-tagged PI3K C2-beta expressed in SF9/Baculovirus system by SPA	17601739
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	850.0	nM	6.07	Inhibition of GST-tagged human p110-beta expressed in SF9/Baculovirus system by ...	17601739

PubMed	DOI	Target Context	# Activities
17601739	10.1016/j.bmc.2007.05.070	HeLa	2
17601739	10.1016/j.bmc.2007.05.070	MCF7	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
17601739	10.1016/j.bmc.2007.05.070	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
17601739	10.1016/j.bmc.2007.05.070	A-375	1
17601739	10.1016/j.bmc.2007.05.070	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
17601739	10.1016/j.bmc.2007.05.070	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
17601739	10.1016/j.bmc.2007.05.070	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
17601739	10.1016/j.bmc.2007.05.070	A549	1
17601739	10.1016/j.bmc.2007.05.070	No relevant target	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine