Compound Detail

CHEMBL4474208

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CS(=O)(=O)Nc1cc(-c2ccncc2)cnc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474208
Phase	Preclinical
Structure Type	MOL
InChI Key	KDSFLYIZGIJKAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

283.7

MW (Da)

2.17

ALogP

HBA

HBD

72.0

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H10ClN3O2S
MW	283.74
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	-1.61

Activity Summary

IC50 4 meas. best 6.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.6	6.6	251.2	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.1	6.1	794.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.4	5.4	3981.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	251.19	nM	6.6	Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo...	30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	794.33	nM	6.1	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for...	30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3981.07	nM	5.4	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo...	30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	6309.57	nM	5.2	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo...	30532965

Literature References

PubMed	DOI	Target Context	# Activities
30532965	10.1021/acs.jmedchem.8b01556	Tyrosine-protein kinase JAK3	1
30532965	10.1021/acs.jmedchem.8b01556	Leucine-rich repeat serine/threonine-protein kinase 2	1
30532965	10.1021/acs.jmedchem.8b01556	Mitogen-activated protein kinase kinase kinase 5	1
30532965	10.1021/acs.jmedchem.8b01556	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
30532965	10.1021/acs.jmedchem.8b01556	Tyrosine-protein kinase Lck	1
30532965	10.1021/acs.jmedchem.8b01556	Glycogen synthase kinase-3 beta	1
30532965	10.1021/acs.jmedchem.8b01556	Mitogen-activated protein kinase 10	1
30532965	10.1021/acs.jmedchem.8b01556	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
30532965	10.1021/acs.jmedchem.8b01556	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
30532965	10.1021/acs.jmedchem.8b01556	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
30532965	10.1021/acs.jmedchem.8b01556	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
30532965	10.1021/acs.jmedchem.8b01556	Tyrosine-protein kinase SYK	1
30532965	10.1021/acs.jmedchem.8b01556	Tyrosine-protein kinase JAK2	1
30532965	10.1021/acs.jmedchem.8b01556	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
30532965	10.1021/acs.jmedchem.8b01556	Aurora kinase B	1
30532965	10.1021/acs.jmedchem.8b01556	Mitogen-activated protein kinase 14	1
30532965	10.1021/acs.jmedchem.8b01556	Rho-associated protein kinase 1	1
30532965	10.1021/acs.jmedchem.8b01556	Tyrosine-protein kinase BTK	1
30532965	10.1021/acs.jmedchem.8b01556	Tyrosine-protein kinase ITK/TSK	1
30532965	10.1021/acs.jmedchem.8b01556	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine