Compound Detail

CHEMBL4850640

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CO[C@H]1CC[C@@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850640
Phase	Preclinical
Structure Type	MOL
InChI Key	JPOWZUHXAXNZNE-XFHMXUHZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

4.95

ALogP

HBA

HBD

65.2

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.41	7.345	39.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.29	6.29	508.0	1
ATR/ATRIP CHEMBL4106138	IC50	6.04	6.04	907.0	1
Unchecked CHEMBL612545	IC50	6.01	6.01	985.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.47	5.47	3390.0	1
Alpha-1-antitrypsin-related protein CHEMBL4879431	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	39.0	nM	7.41	Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as s...	34428039
DNA-dependent protein kinase catalytic subunit	IC50	=	53.0	nM	7.28	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	=	508.0	nM	6.29	Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated f...	34428039
ATR/ATRIP	IC50	=	907.0	nM	6.04	Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full ...	34428039
Unchecked	IC50	=	985.0	nM	6.01	Inhibition of PI3K in human MCF7 cells assessed as reduction in phosphorylation ...	34428039
Serine/threonine-protein kinase mTOR	IC50	=	3390.0	nM	5.47	Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-ami...	34428039
Alpha-1-antitrypsin-related protein	IC50	=	6000.0	nM	5.22	Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phospho...	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