Compound Detail

CHEMBL3898901

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C=CC(=O)Nc1ccc(NS(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3898901
Phase	Preclinical
Structure Type	MOL
InChI Key	JQBQAGHSJMBPSH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

569.6

MW (Da)

4.81

ALogP

HBA

HBD

136.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H27N7O4S
MW	569.65
Aromatic Rings	4
Heavy Atoms	41
NP-Likeness	-1.33

Activity Summary

IC50 10 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.82	7.68	15.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.82	7.82	15.0	1
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma CHEMBL1163120	IC50	7.53	7.53	29.3	1
Aurora kinase A CHEMBL4722	IC50	6.57	6.57	270.0	2
Aurora kinase B CHEMBL2185	IC50	6.54	6.54	290.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.14	6.14	728.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	15.0	nM	7.82	Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	15.0	nM	7.82	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	29.0	nM	7.54	Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	IC50	=	29.3	nM	7.53	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase A	IC50	=	270.0	nM	6.57	Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali...	27774127
Aurora kinase A	IC50	=	272.0	nM	6.57	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase B	IC50	=	290.0	nM	6.54	Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia...	27774127
Aurora kinase B	IC50	=	290.0	nM	6.54	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	730.0	nM	6.14	Inhibition of human PI3Kalpha (R108 to N1068 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	728.0	nM	6.14	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-

Literature References

PubMed	DOI	Target Context	# Activities
27774127	10.1021/acsmedchemlett.6b00209	Aurora kinase A	1
27774127	10.1021/acsmedchemlett.6b00209	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
27774127	10.1021/acsmedchemlett.6b00209	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
27774127	10.1021/acsmedchemlett.6b00209	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
27774127	10.1021/acsmedchemlett.6b00209	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
27774127	10.1021/acsmedchemlett.6b00209	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine