Compound Detail

CHEMBL4849035

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FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCOCC5)n4c3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4849035
Phase	Preclinical
Structure Type	MOL
InChI Key	BSYIKIPUNRLIEZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

4.08

ALogP

HBA

HBD

65.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.39	7.36	41.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.83	6.83	147.0	1
ATR/ATRIP CHEMBL4106138	IC50	6.26	6.26	551.0	1
Unchecked CHEMBL612545	IC50	5.83	5.83	1490.0	1
Alpha-1-antitrypsin-related protein CHEMBL4879431	IC50	5.39	5.39	4080.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.33	5.33	4670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	41.0	nM	7.39	Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as s...	34428039
DNA-dependent protein kinase catalytic subunit	IC50	=	47.0	nM	7.33	Inhibition of DNA-PK in human HT-144 cells assessed as reduction in gammaH2AX ph...	34428039
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	147.0	nM	6.83	Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated f...	34428039
ATR/ATRIP	IC50	=	551.0	nM	6.26	Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full ...	34428039
Unchecked	IC50	=	1490.0	nM	5.83	Inhibition of PI3K in human MCF7 cells assessed as reduction in phosphorylation ...	34428039
Alpha-1-antitrypsin-related protein	IC50	=	4080.0	nM	5.39	Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phospho...	34428039
Serine/threonine-protein kinase mTOR	IC50	=	4670.0	nM	5.33	Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-ami...	34428039

PubMed	DOI	Target Context	# Activities
34428039	10.1021/acs.jmedchem.1c00762	DNA-dependent protein kinase catalytic subunit	2
34428039	10.1021/acs.jmedchem.1c00762	ATR/ATRIP	1
34428039	10.1021/acs.jmedchem.1c00762	Serine-protein kinase ATM	1
34428039	10.1021/acs.jmedchem.1c00762	Serine/threonine-protein kinase mTOR	1
34428039	10.1021/acs.jmedchem.1c00762	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
34428039	10.1021/acs.jmedchem.1c00762	Unchecked	1
34428039	10.1021/acs.jmedchem.1c00762	Alpha-1-antitrypsin-related protein	1

Data from ChEMBL 36 via Core Engine