Compound Detail

CHEMBL5177014

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C[C@H]1CCC/C=C/[C@@H]2C[C@H](OC(=O)/C=C/c3ccccc3Br)C[C@H]2[C@H](O)/C=C/C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177014
Phase	Preclinical
Structure Type	MOL
InChI Key	XHKOYOPGOAJEHL-YJULFTHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.4

MW (Da)

4.99

ALogP

HBA

HBD

72.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PANC-1 CHEMBL614139	IC50	6.55	6.55	280.0	1
HepG2 CHEMBL395	IC50	6.39	6.39	410.0	1
ECa-109 cell line CHEMBL614668	IC50	6.3	6.3	500.0	1
HeLa CHEMBL399	IC50	6.24	6.24	570.0	1
Bel-7402 CHEMBL614279	IC50	6.05	6.05	890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PANC-1	IC50	=	280.0	nM	6.55	Antiproliferative activity against human PANC-1 cells measured after 72 hrs by M...	35849940
HepG2	IC50	=	410.0	nM	6.39	Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT...	35849940
ECa-109 cell line	IC50	=	500.0	nM	6.3	Antiproliferative activity against human Eca-109 cells measured after 72 hrs by ...	35849940
HeLa	IC50	=	570.0	nM	6.24	Antiproliferative activity against human HeLa cells measured after 72 hrs by MTT...	35849940
Bel-7402	IC50	=	890.0	nM	6.05	Antiproliferative activity against human Bel-7402 cells measured after 72 hrs by...	35849940

PubMed	DOI	Target Context	# Activities
35849940	10.1016/j.ejmech.2022.114598	HepG2	2
35849940	10.1016/j.ejmech.2022.114598	Bel-7402	1
35849940	10.1016/j.ejmech.2022.114598	HeLa	1
35849940	10.1016/j.ejmech.2022.114598	ECa-109 cell line	1
35849940	10.1016/j.ejmech.2022.114598	PANC-1	1

Data from ChEMBL 36 via Core Engine