Compound Detail

CHEMBL4476797

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C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccccc1C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4476797
Phase	Preclinical
Structure Type	MOL
InChI Key	DUEDCUVAMCKROM-SIGOGWIOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.5

MW (Da)

5.02

ALogP

HBA

HBD

65.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.13	6.13	740.0	1
SUM-159-PT CHEMBL4483269	IC50	6.07	6.07	850.0	1
4T1 CHEMBL612589	IC50	5.94	5.94	1160.0	1
Bcap37 CHEMBL613842	IC50	5.72	5.72	1890.0	1
MCF7 CHEMBL387	IC50	5.7	5.7	2010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	740.0	nM	6.13	Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ...	30739826
SUM-159-PT	IC50	=	850.0	nM	6.07	Antiproliferative activity against human SUM159 cells measured after 72 hrs by M...	30739826
4T1	IC50	=	1160.0	nM	5.94	Antiproliferative activity against mouse 4T1 cells measured after 72 hrs by MTT ...	30739826
Bcap37	IC50	=	1890.0	nM	5.72	Antiproliferative activity against human Bcap37 cells measured after 72 hrs by M...	30739826
MCF7	IC50	=	2010.0	nM	5.7	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	30739826

PubMed	DOI	Target Context	# Activities
30739826	10.1016/j.ejmech.2019.01.058	MCF7	2
30739826	10.1016/j.ejmech.2019.01.058	4T1	2
30739826	10.1016/j.ejmech.2019.01.058	Bcap37	2
30739826	10.1016/j.ejmech.2019.01.058	SUM-159-PT	2
30739826	10.1016/j.ejmech.2019.01.058	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine