Compound Detail

CHEMBL4873263

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FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6COC[C@@H]65)n4c3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4873263
Phase	Preclinical
Structure Type	MOL
InChI Key	YZGKSARXIQYKAW-UOIKSKOESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

3.64

ALogP

HBA

HBD

65.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.46	7.235	35.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.7	6.7	198.0	1
ATR/ATRIP CHEMBL4106138	IC50	5.67	5.67	2160.0	1
Unchecked CHEMBL612545	IC50	5.42	5.42	3780.0	1
Alpha-1-antitrypsin-related protein CHEMBL4879431	IC50	5.08	5.08	8300.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	4.86	4.86	13800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	35.0	nM	7.46	Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as s...	34428039
DNA-dependent protein kinase catalytic subunit	IC50	=	98.0	nM	7.01	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	=	198.0	nM	6.7	Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated f...	34428039
ATR/ATRIP	IC50	=	2160.0	nM	5.67	Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full ...	34428039
Unchecked	IC50	=	3780.0	nM	5.42	Inhibition of PI3K in human MCF7 cells assessed as reduction in phosphorylation ...	34428039
Alpha-1-antitrypsin-related protein	IC50	=	8300.0	nM	5.08	Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phospho...	34428039
Serine/threonine-protein kinase mTOR	IC50	=	13800.0	nM	4.86	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