Compound Detail

CHEMBL4563190

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4563190
Phase	Preclinical
Structure Type	MOL
InChI Key	NVJUFMTZLWFGHZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.9

MW (Da)

6.84

ALogP

HBA

HBD

126.5

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.52	5.52	3040.0	1
HCT-116 CHEMBL394	IC50	4.58	4.58	26070.0	1
NCI-H460 CHEMBL396	IC50	4.57	4.57	26690.0	1
HEK293 CHEMBL614818	IC50	4.02	4.02	94900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3040.0	nM	5.52	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	31431364
HCT-116	IC50	=	26070.0	nM	4.58	Antiproliferative activity against human HCT116 cells measured after 72 hrs by M...	31431364
NCI-H460	IC50	=	26690.0	nM	4.57	Antiproliferative activity against human H460 cells measured after 72 hrs by MTT...	31431364
HEK293	IC50	=	94900.0	nM	4.02	Antiproliferative activity against human HEK293 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	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