Compound Detail

CHEMBL4076169

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OC[C@H]1O[C@@H](n2cc(CNc3c4ccccc4nc4c3oc3ccccc34)nn2)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4076169
Phase	Preclinical
Structure Type	MOL
InChI Key	XRTSBPYMJLFGRU-SPAWWWTRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.4

MW (Da)

1.95

ALogP

HBA

HBD

138.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 6.03

IC50 1 meas. best 4.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.03	5.215	940.0	4
Raji CHEMBL614628	IC50	4.37	4.37	43090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	940.0	nM	6.03	Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi...	28514170
Unchecked	Kd	=	5500.0	nM	5.26	Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ...	28514170
Unchecked	Kd	=	8830.0	nM	5.05	Binding affinity to 5'-biotin labeled TATAGCTATA duplex DNA hairpin (unknown ori...	28514170
Unchecked	Kd	=	30000.0	nM	4.52	Binding affinity to 5'-FAM labeled TATAGCTATA duplex DNA hairpin (unknown origin...	28514170
Raji	IC50	=	43090.0	nM	4.37	Antiproliferative activity against human Raji cells after 48 hrs by MTT assay	28514170

PubMed	DOI	Target Context	# Activities
28514170	10.1021/acs.jmedchem.7b00016	Unchecked	9
28514170	10.1021/acs.jmedchem.7b00016	Raji	1
28514170	10.1021/acs.jmedchem.7b00016	A549	1
28514170	10.1021/acs.jmedchem.7b00016	CA46	1

Data from ChEMBL 36 via Core Engine