Compound Detail

CHEMBL1766799

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Nc1ncc(-c2ccc(S(=O)(=O)[C@@H]3CCOC3)cc2)nc1C(=O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766799
Phase	Preclinical
Structure Type	MOL
InChI Key	WDPPNWOWAQHCOY-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

2.54

ALogP

HBA

HBD

124.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase ATR CHEMBL5024	IC50	8.0	7.17	10.0	2
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.36	5.36	4400.0	1
Serine-protein kinase ATM CHEMBL3797	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase ATR	IC50	=	10.0	nM	8.0	Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate ...	21413798
Serine/threonine-protein kinase ATR	IC50	=	460.0	nM	6.34	Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphory...	21413798
DNA-dependent protein kinase catalytic subunit	IC50	=	4400.0	nM	5.36	Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay	21413798
Serine-protein kinase ATM	IC50	=	5000.0	nM	5.3	Inhibition of full length recombinant ATM after 24 hrs by radiometric phosphate ...	21413798

PubMed	DOI	Target Context	# Activities
21413798	10.1021/jm101488z	Serine/threonine-protein kinase ATR	2
21413798	10.1021/jm101488z	Serine-protein kinase ATM	1
21413798	10.1021/jm101488z	DNA-dependent protein kinase catalytic subunit	1

Data from ChEMBL 36 via Core Engine