Compound Detail

CHEMBL1645105

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COc1ccc(-c2ccc3nc(N)sc3c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1645105
Phase	Preclinical
Structure Type	MOL
InChI Key	CBBGVZCNBLEQID-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

257.3

MW (Da)

2.95

ALogP

HBA

HBD

61.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H11N3OS
MW	257.32
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-1.87

Activity Summary

IC50 9 meas. best 6.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.4	6.4	398.1	1
Phosphatidylinositol 4-kinase alpha CHEMBL3667	IC50	6.2	6.2	631.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.1	6.1	794.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.1	5.77	794.3	2
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	6.0	6.0	1000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.8	5.62	1584.9	2
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma CHEMBL1908383	IC50	4.6	4.6	25118.9	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	7.76	mL.min-1.g-1	Homo sapiens

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	=	398.11	nM	6.4	Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4-kinase alpha	IC50	=	630.96	nM	6.2	Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	794.33	nM	6.1	Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	794.33	nM	6.1	Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosph...	26087940
Phosphatidylinositol 4-kinase beta	IC50	=	1000.0	nM	6.0	Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1584.89	nM	5.8	Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phospha...	26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	3600.0	nM	5.44	Inhibition of human p110alpha PI3K fragment by AlphaScreen assay	21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	3600.0	nM	5.44	Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition a...	21169017
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	IC50	=	25118.86	nM	4.6	Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosph...	26087940

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	ADMET	2
21169017	10.1016/j.bmcl.2010.11.087	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
21169017	10.1016/j.bmcl.2010.11.087	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
21169017	10.1016/j.bmcl.2010.11.087	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
21169017	10.1016/j.bmcl.2010.11.087	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
-	10.6019/CHEMBL3301361	No relevant target	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4-kinase beta	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4-kinase alpha	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26087940	10.1016/j.bmcl.2015.05.093	Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	1

Data from ChEMBL 36 via Core Engine