Compound Detail

CHEMBL3922359

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O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccc(F)c(Cl)c1)C(=O)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3922359
Phase	Preclinical
Structure Type	MOL
InChI Key	KWDKVVZOYYHCRG-APSNUPSMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.9

MW (Da)

3.89

ALogP

HBA

HBD

58.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	7.64	7.64	23.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha CHEMBL1075102	IC50	6.85	6.85	140.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	IC50	6.43	6.43	370.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.82	5.82	1500.0	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PI3-kinase p110-alpha/p85-alpha	IC50	=	23.0	nM	7.64	Inhibition of PI3Kalpha/p85alpha (unknown origin) using phosphatidylinositol and...	27644332
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	IC50	=	140.0	nM	6.85	Inhibition of PI3KC2alpha (unknown origin) expressed in HEK293 cells using phosp...	27644332
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	IC50	=	370.0	nM	6.43	Inhibition of PI3KC2beta (unknown origin) expressed in HEK293 cells using phosph...	27644332
DNA-dependent protein kinase catalytic subunit	IC50	=	1500.0	nM	5.82	Inhibition of DNA-PK (unknown origin)	27644332
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	10000.0	nM	5.0	Inhibition of full length human recombinant VPS34 (unknown origin) using phospha...	27644332

PubMed	DOI	Target Context	# Activities
27644332	10.1021/acs.jmedchem.6b00963	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	1
27644332	10.1021/acs.jmedchem.6b00963	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
27644332	10.1021/acs.jmedchem.6b00963	Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	1
27644332	10.1021/acs.jmedchem.6b00963	PI3-kinase p110-alpha/p85-alpha	1
27644332	10.1021/acs.jmedchem.6b00963	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
27644332	10.1021/acs.jmedchem.6b00963	DNA-dependent protein kinase catalytic subunit	1

Data from ChEMBL 36 via Core Engine