Compound Detail

CHEMBL4455575

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COc1cc(NC(C)CCCNC(=O)CCCCC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4455575
Phase	Preclinical
Structure Type	MOL
InChI Key	VFYDKCBWJMSBRA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

628.8

MW (Da)

6.45

ALogP

HBA

HBD

126.5

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.75	5.75	1780.0	1
NCI-H460 CHEMBL396	IC50	5.6	5.6	2490.0	1
HCT-116 CHEMBL394	IC50	4.86	4.86	13700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1780.0	nM	5.75	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	31431364
NCI-H460	IC50	=	2490.0	nM	5.6	Antiproliferative activity against human H460 cells measured after 72 hrs by MTT...	31431364
HCT-116	IC50	=	13700.0	nM	4.86	Antiproliferative activity against human HCT116 cells measured after 72 hrs by M...	31431364

PubMed	DOI	Target Context	# Activities
31431364	10.1016/j.bmcl.2019.08.018	Unchecked	3
31431364	10.1016/j.bmcl.2019.08.018	Plasmodium falciparum	2
31431364	10.1016/j.bmcl.2019.08.018	Plasmodium berghei	1
31431364	10.1016/j.bmcl.2019.08.018	MCF7	1
31431364	10.1016/j.bmcl.2019.08.018	HCT-116	1
31431364	10.1016/j.bmcl.2019.08.018	NCI-H460	1
31431364	10.1016/j.bmcl.2019.08.018	HEK293	1

Data from ChEMBL 36 via Core Engine