Compound Detail

CHEMBL3764883

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O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764883
Phase	Preclinical
Structure Type	MOL
InChI Key	SMMSWOMXOZLOPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

5.06

ALogP

HBA

HBD

55.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.47	7.47	34.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.24	5.24	5800.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.07	5.07	8500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	34.0	nM	7.47	Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay	26854431
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	5800.0	nM	5.24	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	=	8500.0	nM	5.07	Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo lum...	26854431

PubMed	DOI	Target Context	# Activities
26854431	10.1016/j.ejmech.2016.01.042	NON-PROTEIN TARGET	31
26854431	10.1016/j.ejmech.2016.01.042	A549	1
26854431	10.1016/j.ejmech.2016.01.042	MDA-MB-468	1
26854431	10.1016/j.ejmech.2016.01.042	U-251	1
26854431	10.1016/j.ejmech.2016.01.042	KM12	1
26854431	10.1016/j.ejmech.2016.01.042	HT-29	1
26854431	10.1016/j.ejmech.2016.01.042	NCI-H522	1
26854431	10.1016/j.ejmech.2016.01.042	NCI-H460	1
26854431	10.1016/j.ejmech.2016.01.042	NCI-H322M	1
26854431	10.1016/j.ejmech.2016.01.042	NCI-H23	1
26854431	10.1016/j.ejmech.2016.01.042	NCI-H226	1
26854431	10.1016/j.ejmech.2016.01.042	EKVX	1
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	SR	1
26854431	10.1016/j.ejmech.2016.01.042	K562	1
26854431	10.1016/j.ejmech.2016.01.042	CCRF-CEM	1
26854431	10.1016/j.ejmech.2016.01.042	Unchecked	1
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

Data from ChEMBL 36 via Core Engine