Compound Detail

CHEMBL3609519

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C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3609519
Phase	Preclinical
Structure Type	MOL
InChI Key	LOEKGCYPMNBADZ-RNCFNFMXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

419.6

MW (Da)

3.39

ALogP

HBA

HBD

101.2

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H25N5O2S2
MW	419.58
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	-1.31

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.0	7.98	10.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.7	6.26	200.0	2
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	6.68	6.68	210.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.0	6.0	1000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.0	5.82	1000.0	2
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	IC50	5.02	5.02	9600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	80.0	mL.min-1.g-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	10.0	nM	8.0	Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells a...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	11.0	nM	7.96	Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	200.0	nM	6.7	Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-...	26199119
Phosphatidylinositol 4-kinase beta	IC50	=	210.0	nM	6.68	Inhibition of PI4Kbeta (unknown origin)	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1000.0	nM	6.0	Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1000.0	nM	6.0	Inhibition of N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells as...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1500.0	nM	5.82	Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells a...	26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2300.0	nM	5.64	Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate ...	26199119
Phosphatidylinositol 3-kinase catalytic subunit type 3	IC50	=	9600.0	nM	5.02	Inhibition of Vps34 (unknown origin)	26199119

Literature References

PubMed	DOI	Target Context	# Activities
26199119	10.1016/j.bmcl.2015.06.067	Unchecked	3
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
26199119	10.1016/j.bmcl.2015.06.067	Caco-2	2
26199119	10.1016/j.bmcl.2015.06.067	Albumin	2
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26199119	10.1016/j.bmcl.2015.06.067	No relevant target	1
26199119	10.1016/j.bmcl.2015.06.067	Liver microsome	1
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 4-kinase beta	1
26199119	10.1016/j.bmcl.2015.06.067	Phosphatidylinositol 3-kinase catalytic subunit type 3	1

Data from ChEMBL 36 via Core Engine