Compound Detail

CHEMBL3979343

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C=CC(=O)N1CCN(S(=O)(=O)c2cccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3979343
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOKVMFNJBPBZCE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

547.6

MW (Da)

2.91

ALogP

HBA

HBD

119.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H29N7O4S
MW	547.64
Aromatic Rings	3
Heavy Atoms	39
NP-Likeness	-1.37

Activity Summary

IC50 19 meas. best 8.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.82	8.0967	1.5	3
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma CHEMBL1163120	IC50	8.7	7.67	2.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.55	8.55	2.8	1
Aurora kinase B CHEMBL2185	IC50	7.8	7.2133	16.0	3
Aurora kinase A CHEMBL4722	IC50	7.64	7.3667	23.0	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.48	7.13	33.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.28	7.28	53.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.27	6.265	540.0	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.22	5.22	6000.0	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	=	1.5	nM	8.82	Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	IC50	=	2.0	nM	8.7	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	2.8	nM	8.55	Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.0	nM	8.52	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase B	IC50	=	16.0	nM	7.8	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase A	IC50	=	23.0	nM	7.64	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
NON-PROTEIN TARGET	IC50	=	33.0	nM	7.48	Antiproliferative activity against human MOLT4 cells after 3 days by CellTiter-G...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	53.0	nM	7.28	Inhibition of human PI3Kalpha (R108 to N1068 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	53.0	nM	7.28	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase A	IC50	=	59.0	nM	7.23	Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali...	27774127
Aurora kinase A	IC50	=	59.0	nM	7.23	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	=	112.0	nM	6.95	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase B	IC50	=	120.0	nM	6.92	Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia...	27774127
Aurora kinase B	IC50	=	120.0	nM	6.92	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
NON-PROTEIN TARGET	IC50	=	166.0	nM	6.78	Antiproliferative activity against human Jurkat cells after 3 days by CellTiter-...	27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	IC50	=	231.0	nM	6.64	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	540.0	nM	6.27	Inhibition of human PI3Kbeta (P118 to S1070 residues) expressed in mammalian exp...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	544.0	nM	6.26	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Bromodomain-containing protein 4	IC50	=	6000.0	nM	5.22	Inhibition of BRD4 bromodomain 1 (unknown origin) by Alphascreen assay	27774127

Literature References

PubMed	DOI	Target Context	# Activities
27774127	10.1021/acsmedchemlett.6b00209	Unchecked	5
27774127	10.1021/acsmedchemlett.6b00209	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	3
27774127	10.1021/acsmedchemlett.6b00209	NON-PROTEIN TARGET	2
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 5-phosphate 4-kinase type-2 gamma	1
27774127	10.1021/acsmedchemlett.6b00209	Bromodomain-containing protein 4	1
27774127	10.1021/acsmedchemlett.6b00209	Serine/threonine-protein kinase mTOR	1
27774127	10.1021/acsmedchemlett.6b00209	Tyrosine-protein kinase BTK	1
27774127	10.1021/acsmedchemlett.6b00209	DNA-dependent protein kinase catalytic subunit	1
27774127	10.1021/acsmedchemlett.6b00209	Aurora kinase B	1

Data from ChEMBL 36 via Core Engine