Compound Detail

CHEMBL3763205

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O=c1nc(N2CCOCC2)oc2c(-c3ccc(CO)cc3)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3763205
Phase	Preclinical
Structure Type	MOL
InChI Key	WULUTTPQLCZADQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

2.18

ALogP

HBA

HBD

75.8

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.5	5.5	3200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.05	5.05	9000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.0	5.0	10000.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	4.8	4.8	15700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	3200.0	nM	5.5	Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo lumi...	26854431
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	9000.0	nM	5.05	Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo lum...	26854431
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	10000.0	nM	5.0	Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins by kinase-glo lum...	26854431
DNA-dependent protein kinase catalytic subunit	IC50	=	15700.0	nM	4.8	Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay	26854431

PubMed	DOI	Target Context	# Activities
26854431	10.1016/j.ejmech.2016.01.042	DNA-dependent protein kinase catalytic subunit	1
26854431	10.1016/j.ejmech.2016.01.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
26854431	10.1016/j.ejmech.2016.01.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
26854431	10.1016/j.ejmech.2016.01.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
26854431	10.1016/j.ejmech.2016.01.042	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine