Compound Detail

CHEMBL1512355

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O.O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1512355
Phase	Preclinical
Structure Type	MOL
InChI Key	MYUBTSPIIFYCIU-UHFFFAOYSA-N
Parent Compound	CHEMBL28626
Active Moiety	CHEMBL28626

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.2

MW (Da)

1.99

ALogP

HBA

HBD

131.4

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-3-methyladenine glycosylase CHEMBL3396943	IC50	5.58	4.8333	2600.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-3-methyladenine glycosylase	IC50	=	2600.0	nM	5.58	Inhibition of human purified MPG pre-incubated with compound for 10 mins followe...	25650313
DNA-3-methyladenine glycosylase	IC50	=	12000.0	nM	4.92	Inhibition of human purified MPG binding to immobilized ethenoadenine containing...	25650313
DNA-3-methyladenine glycosylase	IC50	=	100000.0	nM	4.0	Inhibition of MPG in human A549 cell extracts at 50 to 300 uM using 1,N6 ethenoa...	25650313

PubMed	DOI	Target Context	# Activities
25650313	10.1016/j.bmc.2014.12.067	DNA-3-methyladenine glycosylase	12
25650313	10.1016/j.bmc.2014.12.067	N-glycosylase/DNA lyase	3
25650313	10.1016/j.bmc.2014.12.067	Unchecked	2
25650313	10.1016/j.bmc.2014.12.067	DNA repair nuclease/redox regulator APEX1	1
25650313	10.1016/j.bmc.2014.12.067	A549	1
25650313	10.1016/j.bmc.2014.12.067	HeLa	1

Data from ChEMBL 36 via Core Engine