Compound Detail

CHEMBL4097663

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C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCOCc2ccc(OC)cc2)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4097663
Phase	Preclinical
Structure Type	MOL
InChI Key	RTFGFWDOFUXIBZ-ASWMLULUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.8

MW (Da)

4.58

ALogP

HBA

HBD

132.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	5.34	5.34	4600.0	1
MCF7 CHEMBL387	IC50	5.1	5.05	7980.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	4600.0	nM	5.34	Cytotoxicity against human K562 cells measured after 72 hrs by MTT assay	28075592
MCF7	IC50	=	7980.0	nM	5.1	Cytotoxicity against human MCF7 cells incubated for 72 hrs under hypoxic conditi...	28075592
MCF7	IC50	=	10080.0	nM	5.0	Cytotoxicity against human MCF7 cells incubated for 72 hrs under normoxic condit...	28075592

PubMed	DOI	Target Context	# Activities
28075592	10.1021/acs.jmedchem.6b01745	MCF7	3
28075592	10.1021/acs.jmedchem.6b01745	K562	1
28075592	10.1021/acs.jmedchem.6b01745	No relevant target	1

Data from ChEMBL 36 via Core Engine