Compound Detail

CHEMBL3959351

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Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)N4CCC(O)CC4)c3)nc1N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3959351
Phase	Preclinical
Structure Type	MOL
InChI Key	GHKMIOAEPALCFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

508.6

MW (Da)

3.03

ALogP

HBA

HBD

119.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C25H28N6O4S
MW	508.60
Aromatic Rings	3
Heavy Atoms	36
NP-Likeness	-1.35

Activity Summary

IC50 20 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma CHEMBL1163120	IC50	8.7	8.7	2.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.7	8.51	2.0	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.19	8.19	6.5	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.26	7.26	55.0	2
Aurora kinase B CHEMBL2185	IC50	6.82	6.82	150.0	2
Aurora kinase A CHEMBL4722	IC50	6.82	6.82	150.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.46	6.082	350.0	5
Jurkat CHEMBL397	IC50	5.85	5.85	1400.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.32	5.32	4750.0	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	4.97	4.97	10800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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 delta isoform	IC50	=	2.0	nM	8.7	Inhibition of PI3Kdelta (unknown origin)	30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.1	nM	8.68	Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	6.5	nM	8.19	Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	7.0	nM	8.15	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	=	55.0	nM	7.26	Inhibition of human PI3Kalpha (R108 to N1068 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	55.0	nM	7.26	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase B	IC50	=	152.0	nM	6.82	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase A	IC50	=	151.0	nM	6.82	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase B	IC50	=	150.0	nM	6.82	Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia...	27774127
Aurora kinase A	IC50	=	150.0	nM	6.82	Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali...	27774127
NON-PROTEIN TARGET	IC50	=	350.0	nM	6.46	Antiproliferative activity against human Loucy cells after 3 days by CellTiter-G...	27774127
NON-PROTEIN TARGET	IC50	=	620.0	nM	6.21	Antiproliferative activity against human MV4-11 cells after 3 days by CellTiter-...	27774127
NON-PROTEIN TARGET	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human MOLM14 cells after 3 days by CellTiter-...	27774127
NON-PROTEIN TARGET	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human MOLT4 cells after 3 days by CellTiter-G...	27774127
NON-PROTEIN TARGET	IC50	=	1400.0	nM	5.85	Antiproliferative activity against human Jurkat cells after 3 days by CellTiter-...	27774127
Jurkat	IC50	=	1400.0	nM	5.85	Cytotoxicity against human Jurkat cells	30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4800.0	nM	5.32	Inhibition of human PI3Kbeta (P118 to S1070 residues) expressed in mammalian exp...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	4750.0	nM	5.32	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Bromodomain-containing protein 4	IC50	=	10800.0	nM	4.97	Inhibition of BRD4 bromodomain 1 (unknown origin) by Alphascreen assay	27774127

Literature References

PubMed	DOI	Target Context	# Activities
27774127	10.1021/acsmedchemlett.6b00209	NON-PROTEIN TARGET	6
27774127	10.1021/acsmedchemlett.6b00209	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	4
27774127	10.1021/acsmedchemlett.6b00209	Unchecked	4
30582813	10.1021/acs.jmedchem.8b01298	Unchecked	3
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 beta isoform	1
27774127	10.1021/acsmedchemlett.6b00209	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
27774127	10.1021/acsmedchemlett.6b00209	Bromodomain-containing protein 4	1
27774127	10.1021/acsmedchemlett.6b00209	Aurora kinase B	1
30582813	10.1021/acs.jmedchem.8b01298	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
30582813	10.1021/acs.jmedchem.8b01298	Jurkat	1

Data from ChEMBL 36 via Core Engine