Compound Detail

CHEMBL4550994

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C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccccc1OC)=C\CC[C@@]1(C)O[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4550994
Phase	Preclinical
Structure Type	MOL
InChI Key	KOKJKHXNNXFXPA-LVVWMMGRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

4.01

ALogP

HBA

HBD

74.4

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SUM-159-PT CHEMBL4483269	IC50	6.46	6.46	350.0	1
MCF7 CHEMBL387	IC50	6.38	6.38	420.0	1
MDA-MB-231 CHEMBL400	IC50	6.34	6.34	460.0	1
4T1 CHEMBL612589	IC50	6.28	6.28	520.0	1
Bcap37 CHEMBL613842	IC50	6.17	6.17	680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SUM-159-PT	IC50	=	350.0	nM	6.46	Antiproliferative activity against human SUM159 cells measured after 72 hrs by M...	30739826
MCF7	IC50	=	420.0	nM	6.38	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	30739826
MDA-MB-231	IC50	=	460.0	nM	6.34	Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ...	30739826
4T1	IC50	=	520.0	nM	6.28	Antiproliferative activity against mouse 4T1 cells measured after 72 hrs by MTT ...	30739826
Bcap37	IC50	=	680.0	nM	6.17	Antiproliferative activity against human Bcap37 cells measured after 72 hrs by M...	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