Compound Detail

CHEMBL4581254

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Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@](C)(O)CC1)c(=O)n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4581254
Phase	Preclinical
Structure Type	MOL
InChI Key	FAPBUMXELNHUHE-UWELNFAVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

2.09

ALogP

HBA

HBD

115.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	9.5	8.6333	0.3	3
Dual specificity protein kinase TTK CHEMBL3983	IC50	5.4	5.4	3981.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	0.3162	nM	9.5	Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using...	31851518
DNA-dependent protein kinase catalytic subunit	IC50	=	0.316	nM	9.5	DNAPK Enzyme Potency Assay (DNA-PK Enz): The inhibitory activity of compounds ag...	-
DNA-dependent protein kinase catalytic subunit	IC50	=	125.89	nM	6.9	Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-in...	31851518
Dual specificity protein kinase TTK	IC50	=	3981.0	nM	5.4	Enzyme Assay: The inhibitory activity of compounds against AURKA, AURKB, JAK1, J...	-
Dual specificity protein kinase TTK	IC50	=	3981.0	nM	5.4	TTK Enzyme Assay: The inhibitory activity of compounds against TTK was determine...	-

PubMed	DOI	Target Context	# Activities
31851518	10.1021/acs.jmedchem.9b01684	ADMET	3
31851518	10.1021/acs.jmedchem.9b01684	DNA-dependent protein kinase catalytic subunit	2
31851518	10.1021/acs.jmedchem.9b01684	No relevant target	1

Data from ChEMBL 36 via Core Engine