Compound Detail

CHEMBL223961

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CCOC(=O)c1ccc2nc3c(nc2c1)C(=O)c1ccncc1C3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223961
Phase	Preclinical
Structure Type	MOL
InChI Key	IZYPZKYGEDPCKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.3

MW (Da)

1.98

ALogP

HBA

HBD

99.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Col2 CHEMBL614462	IC50	6.3	6.3	500.0	1
A549 CHEMBL392	IC50	6.22	6.22	600.0	1
ADMET CHEMBL612558	IC50	6.15	6.15	710.0	1
HT-1080 CHEMBL614580	IC50	6.09	6.09	820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Col2	IC50	=	500.0	nM	6.3	Cytotoxicity against human Col2 cells after 3 days by SRB assay	17035025
A549	IC50	=	600.0	nM	6.22	Cytotoxicity against human A549 cells after 3 days by SRB assay	17035025
ADMET	IC50	=	710.0	nM	6.15	Cytotoxicity against human SNU638 cells after 3 days by SRB assay	17035025
HT-1080	IC50	=	820.0	nM	6.09	Cytotoxicity against human HT1080 cells after 3 days by SRB assay	17035025

PubMed	DOI	Target Context	# Activities
17035025	10.1016/j.bmc.2006.09.040	ADMET	2
17035025	10.1016/j.bmc.2006.09.040	No relevant target	2
17035025	10.1016/j.bmc.2006.09.040	A549	1
17035025	10.1016/j.bmc.2006.09.040	Col2	1
17035025	10.1016/j.bmc.2006.09.040	HT-1080	1
17035025	10.1016/j.bmc.2006.09.040	HL-60	1
17035025	10.1016/j.bmc.2006.09.040	Caco-2	1
17035025	10.1016/j.bmc.2006.09.040	Unchecked	1
17035025	10.1016/j.bmc.2006.09.040	DNA topoisomerase 1	1

Data from ChEMBL 36 via Core Engine