Compound Detail

CHEMBL4516322

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CCN(CC)CCCCCOc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C2=O)C4=O)cc1OCCCCCN(CC)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516322
Phase	Preclinical
Structure Type	MOL
InChI Key	OXTYZBFNTQUKLS-BYYQTVOUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

885.3

MW (Da)

12.96

ALogP

HBA

HBD

85.4

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.12	5.12	7560.0	1
HeLa CHEMBL399	IC50	4.95	4.95	11280.0	1
A549 CHEMBL392	IC50	4.76	4.76	17240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	7560.0	nM	5.12	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30500683
HeLa	IC50	=	11280.0	nM	4.95	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30500683
A549	IC50	=	17240.0	nM	4.76	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30500683

PubMed	DOI	Target Context	# Activities
30500683	10.1016/j.ejmech.2018.11.046	HEL	1
30500683	10.1016/j.ejmech.2018.11.046	K562	1
30500683	10.1016/j.ejmech.2018.11.046	HeLa	1
30500683	10.1016/j.ejmech.2018.11.046	MCF7	1
30500683	10.1016/j.ejmech.2018.11.046	A549	1

Data from ChEMBL 36 via Core Engine