Compound Detail

CHEMBL1256623

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CN(N=O)c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1256623
Phase	Preclinical
Structure Type	MOL
InChI Key	XAKAQCMEMMZUEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

168.2

MW (Da)

1.22

ALogP

HBA

HBD

73.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138	IC50	6.44	6.44	360.0	2
DNA repair nuclease/redox regulator APEX1 CHEMBL5619	IC50	6.3	6.3	500.0	1
Protein GrpE CHEMBL1293284	IC50	5.41	4.925	3921.7	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosyl-DNA phosphodiesterase 1	IC50	=	360.0	nM	6.44	Inhibition of recombinant human Tdp1 using 5'-biotin-GATCTAAAAGACTT-pY-3' as sub...	30396105
Tyrosyl-DNA phosphodiesterase 1	IC50	=	360.0	nM	6.44	Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA su...	27687971
DNA repair nuclease/redox regulator APEX1	IC50	=	500.0	nM	6.3	Inhibition of human APE1 preincubated for 15 mins followed by substrate addition...	28161249
Protein GrpE	IC50	=	3921.72	nM	5.41	PUBCHEM_BIOASSAY: Dose Response Confirmation for DnaK Inhibitors. (Class of assa...	-
Protein GrpE	IC50	=	36310.06	nM	4.44	PUBCHEM_BIOASSAY: Dose Response Confirmation for DnaK Inhibitors. (Class of assa...	-

PubMed	DOI	Target Context	# Activities
30852084	10.1016/j.bmcl.2019.02.028	GroEL/GroES	2
28161249	10.1016/j.bmc.2017.01.028	DNA repair nuclease/redox regulator APEX1	1
30396105	10.1016/j.ejmech.2018.10.055	Tyrosyl-DNA phosphodiesterase 1	1
27687971	10.1016/j.bmc.2016.09.045	Tyrosyl-DNA phosphodiesterase 1	1

Data from ChEMBL 36 via Core Engine