Compound Detail

CHEMBL3218571

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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	CHEMBL3218571
Phase	Preclinical
Structure Type	MOL
InChI Key	KWDKVVZOYYHCRG-FRKPEAEDSA-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 9 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.64	7.64	23.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.27	7.27	54.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha CHEMBL1075102	IC50	6.85	6.85	140.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.47	6.47	340.0	1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554	IC50	6.43	6.43	370.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.96	5.96	1100.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.82	5.82	1500.0	1
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	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	=	23.0	nM	7.64	Inhibition of PI3Kalpha (unknown origin)	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	23.0	nM	7.64	Inhibition of human PI3KCalpha by non-radiometric ADP-Glo assay	25589915
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	54.0	nM	7.27	Inhibition of PI3Kgamma (unknown origin)	-
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	IC50	=	140.0	nM	6.85	Inhibition of human PI3KC2alpha by non-radiometric ADP-Glo assay	25589915
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	340.0	nM	6.47	Inhibition of PI3Kdelta (unknown origin)	-
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	IC50	=	370.0	nM	6.43	Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay	25589915
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1100.0	nM	5.96	Inhibition of PI3Kbeta (unknown origin)	-
DNA-dependent protein kinase catalytic subunit	IC50	=	1500.0	nM	5.82	Inhibition of human DNA-PK by non-radiometric ADP-Glo assay	25589915
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of human class 3 PI3K by non-radiometric ADP-Glo assay	25589915

PubMed	DOI	Target Context	# Activities
-	10.1039/C2MD20044A	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
-	10.1039/C2MD20044A	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
-	10.1039/C2MD20044A	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
-	10.1039/C2MD20044A	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
25589915	10.1021/ml500354e	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta	1
25589915	10.1021/ml500354e	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	1
25589915	10.1021/ml500354e	Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	1
25589915	10.1021/ml500354e	Unchecked	1
25589915	10.1021/ml500354e	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
25589915	10.1021/ml500354e	DNA-dependent protein kinase catalytic subunit	1

Data from ChEMBL 36 via Core Engine