Compound Detail

CHEMBL3904942

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CN1C(=O)c2ccccc2N(C)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3904942
Phase	Preclinical
Structure Type	MOL
InChI Key	KCMYPBPMTXEKNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

410.5

MW (Da)

2.23

ALogP

HBA

HBD

121.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H18N6O3S
MW	410.46
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.46

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	IC50	8.7	8.69	2.0	2
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma CHEMBL1163120	IC50	8.4	8.4	4.0	1
Aurora kinase B CHEMBL2185	IC50	8.4	8.37	4.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.4	8.395	4.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.37	8.37	4.3	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	8.21	8.21	6.1	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	IC50	6.96	6.96	111.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	IC50	=	2.0	nM	8.7	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase A	IC50	=	2.1	nM	8.68	Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammali...	27774127
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	IC50	=	4.0	nM	8.4	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	=	4.0	nM	8.4	In Vitro Kinase Assay: The enzymatic activities against PI3K-α, PI3K-β, PI3K-γ a...	-
Aurora kinase B	IC50	=	4.0	nM	8.4	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	=	4.1	nM	8.39	Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian ex...	27774127
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	4.3	nM	8.37	Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian ex...	27774127
Aurora kinase B	IC50	=	4.6	nM	8.34	Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalia...	27774127
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	6.1	nM	8.21	Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r...	32530623
Serine/threonine-protein kinase DCLK1	IC50	=	111.0	nM	6.96	Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid...	32530623

Literature References

PubMed	DOI	Target Context	# Activities
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	Aurora kinase B	1
27774127	10.1021/acsmedchemlett.6b00209	Aurora kinase A	1
32530623	10.1021/acs.jmedchem.0c00596	Serine/threonine-protein kinase DCLK1	1
32530623	10.1021/acs.jmedchem.0c00596	Mitogen-activated protein kinase 7	1
32530623	10.1021/acs.jmedchem.0c00596	Leucine-rich repeat serine/threonine-protein kinase 2	1

Data from ChEMBL 36 via Core Engine