Compound Detail

CHEMBL3764880

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COc1ccc(-c2cc(Cl)cc3c(=O)nc(N4CCOCC4)oc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764880
Phase	Preclinical
Structure Type	MOL
InChI Key	GMMUXNMEUKQUDY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.8

MW (Da)

3.35

ALogP

HBA

HBD

64.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.58	5.58	2600.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	4.91	4.91	12300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2600.0	nM	5.58	Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo lum...	26854431
DNA-dependent protein kinase catalytic subunit	IC50	=	12300.0	nM	4.91	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	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha 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 gamma isoform	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	DNA-dependent protein kinase catalytic subunit	1

Data from ChEMBL 36 via Core Engine