Compound Detail

CHEMBL4798199

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CO[C@@H](/C=C/C=C(/C)C(N)=O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](C[C@H](C)CC1=C(NCCCCCCO)C(=O)C=C(NCCCCCCO)C1=O)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4798199
Phase	Preclinical
Structure Type	MOL
InChI Key	CCUXIDYESZWAMT-PHPNYCJASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

763.0

MW (Da)

3.40

ALogP

HBA

HBD

232.8

PSA (Å²)

0.02

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.96

Kd 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.96	4.96	11050.0	1
U-87 MG CHEMBL614247	IC50	4.94	4.94	11440.0	1
PC-3 CHEMBL390	IC50	4.93	4.93	11720.0	1
SK-OV-3 CHEMBL614925	IC50	4.93	4.93	11860.0	1
Unchecked CHEMBL612545	IC50	4.76	4.76	17390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	11050.0	nM	4.96	Antiproliferative activity against human A549 cells assessed as reduction in cel...	32663707
U-87 MG	IC50	=	11440.0	nM	4.94	Antiproliferative activity against human U-87 MG cells assessed as reduction in ...	32663707
SK-OV-3	IC50	=	11860.0	nM	4.93	Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ...	32663707
PC-3	IC50	=	11720.0	nM	4.93	Antiproliferative activity against human PC-3 cells assessed as reduction in cel...	32663707
Unchecked	IC50	=	17390.0	nM	4.76	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	7
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