Compound Detail

CHEMBL4776893

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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCC3COCCOCCOCCOCCO3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4776893
Phase	Preclinical
Structure Type	MOL
InChI Key	LCZSGCOURDNTLM-UDKUWUAKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

777.9

MW (Da)

1.82

ALogP

HBA

HBD

212.4

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.68	5.68	2080.0	1
PC-3 CHEMBL390	IC50	5.63	5.63	2330.0	1
SK-OV-3 CHEMBL614925	IC50	5.53	5.53	2940.0	1
U-87 MG CHEMBL614247	IC50	5.52	5.52	2990.0	1
Unchecked CHEMBL612545	IC50	5.24	5.24	5710.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	2080.0	nM	5.68	Antiproliferative activity against human A549 cells assessed as reduction in cel...	32663707
PC-3	IC50	=	2330.0	nM	5.63	Antiproliferative activity against human PC-3 cells assessed as reduction in cel...	32663707
SK-OV-3	IC50	=	2940.0	nM	5.53	Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ...	32663707
U-87 MG	IC50	=	2990.0	nM	5.52	Antiproliferative activity against human U-87 MG cells assessed as reduction in ...	32663707
Unchecked	IC50	=	5710.0	nM	5.24	Cytotoxicity against human HDF cells assessed as reduction in cell growth incuba...	32663707

PubMed	DOI	Target Context	# Activities
32663707	10.1016/j.ejmech.2020.112624	Unchecked	6
32663707	10.1016/j.ejmech.2020.112624	SK-BR-3	1
32663707	10.1016/j.ejmech.2020.112624	SK-OV-3	1
32663707	10.1016/j.ejmech.2020.112624	PC-3	1
32663707	10.1016/j.ejmech.2020.112624	U-87 MG	1
32663707	10.1016/j.ejmech.2020.112624	A549	1

Data from ChEMBL 36 via Core Engine