Compound Detail

CHEMBL225654

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)CC3OC(C)(C)OC3C3COC(C)(C)O3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL225654
Phase	Preclinical
Structure Type	MOL
InChI Key	KXHXDBKKINKVSR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

828.8

MW (Da)

9.69

ALogP

HBA

HBD

108.5

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLT-4 CHEMBL614177	IC50	7.22	7.22	60.0	1
COLO 205 CHEMBL614561	IC50	5.66	5.66	2190.0	1
ADMET CHEMBL612558	IC50	5.33	5.33	4680.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLT-4	IC50	=	60.0	nM	7.22	Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay	17107806
COLO 205	IC50	=	2190.0	nM	5.66	Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay	17107806
ADMET	IC50	=	4680.0	nM	5.33	Cytotoxicity against human HA22T cells after 72 hrs by MTT assay	17107806
ADMET	IC50	=	4730.0	nM	5.33	Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay	17107806

PubMed	DOI	Target Context	# Activities
17107806	10.1016/j.bmc.2006.10.054	ADMET	2
17107806	10.1016/j.bmc.2006.10.054	COLO 205	1
17107806	10.1016/j.bmc.2006.10.054	MOLT-4	1
17107806	10.1016/j.bmc.2006.10.054	Nucleic Acid	1

Data from ChEMBL 36 via Core Engine