Compound Detail

CHEMBL5397062

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CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCc3cn(Cc4ccc([N+](=O)[O-])o4)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	CHEMBL5397062
Phase	Preclinical
Structure Type	MOL
InChI Key	XDCLZOHQDHQVDL-SIQCHVHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

751.8

MW (Da)

2.69

ALogP

HBA

HBD

253.3

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	5.68	5.68	2090.0	1
PC-3 CHEMBL390	IC50	5.67	5.67	2150.0	1
SK-BR-3 CHEMBL613834	IC50	5.67	5.67	2120.0	1
NHDF CHEMBL614200	IC50	5.42	5.42	3820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	2090.0	nM	5.68	Anticancer activity against human SK-OV-3 cells assessed as cell growth inhibiti...	37210951
SK-BR-3	IC50	=	2120.0	nM	5.67	Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti...	37210951
PC-3	IC50	=	2150.0	nM	5.67	Anticancer activity against human PC-3 cells assessed as cell growth inhibition ...	37210951
NHDF	IC50	=	3820.0	nM	5.42	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