Compound Detail

CHEMBL387715

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)Cc3ccoc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL387715
Phase	Preclinical
Structure Type	MOL
InChI Key	YZJPQGSWQKQPOS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

694.7

MW (Da)

9.81

ALogP

HBA

HBD

84.7

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLT-4 CHEMBL614177	IC50	8.0	8.0	10.0	1
ADMET CHEMBL612558	IC50	6.44	6.3	360.0	2
COLO 205 CHEMBL614561	IC50	6.34	6.34	460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLT-4	IC50	=	10.0	nM	8.0	Cytotoxicity against MOLT4 cells after 72 hrs by MTT assay	17107806
ADMET	IC50	=	360.0	nM	6.44	Cytotoxicity against human HA22T cells after 72 hrs by MTT assay	17107806
COLO 205	IC50	=	460.0	nM	6.34	Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay	17107806
ADMET	IC50	=	690.0	nM	6.16	Cytotoxicity against SKBR3 cells after 72 hrs by MTT assay	17107806

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

Data from ChEMBL 36 via Core Engine