Compound Detail

CHEMBL5397641

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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn(Cc4ccccc4)nn3)=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	CHEMBL5397641
Phase	Preclinical
Structure Type	MOL
InChI Key	YEJKRJBSIAWJBK-IDDOBUMKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

716.8

MW (Da)

3.19

ALogP

HBA

HBD

197.0

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-BR-3 CHEMBL613834	IC50	6.3	6.3	500.0	1
PC-3 CHEMBL390	IC50	6.28	6.28	520.0	1
SK-OV-3 CHEMBL614925	IC50	6.2	6.2	630.0	1
NHDF CHEMBL614200	IC50	5.89	5.89	1280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-BR-3	IC50	=	500.0	nM	6.3	Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti...	37210951
PC-3	IC50	=	520.0	nM	6.28	Anticancer activity against human PC-3 cells assessed as cell growth inhibition ...	37210951
SK-OV-3	IC50	=	630.0	nM	6.2	Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti...	37210951
NHDF	IC50	=	1280.0	nM	5.89	Cytotoxicity against human HDF cells assessed as cell growth inhibition incubate...	37210951

PubMed	DOI	Target Context	# Activities
37210951	10.1016/j.ejmech.2023.115450	ADMET	2
37210951	10.1016/j.ejmech.2023.115450	SK-BR-3	1
37210951	10.1016/j.ejmech.2023.115450	SK-OV-3	1
37210951	10.1016/j.ejmech.2023.115450	PC-3	1
37210951	10.1016/j.ejmech.2023.115450	NHDF	1
37210951	10.1016/j.ejmech.2023.115450	Unchecked	1

Data from ChEMBL 36 via Core Engine