Compound Detail

CHEMBL5205285

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O=C1c2ccccc2-c2ccc([N+](=O)[O-])c3ccnc1c23

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5205285
Phase	Preclinical
Structure Type	MOL
InChI Key	TTYSNERCQNXUTI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.2

MW (Da)

3.35

ALogP

HBA

HBD

73.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	6.3	6.3	500.0	1
MGC-803 CHEMBL3706566	IC50	5.96	5.96	1100.0	1
HepG2 CHEMBL395	IC50	5.89	5.89	1300.0	1
SK-OV-3 CHEMBL614925	IC50	5.05	5.05	8900.0	1
WI-38 CHEMBL614391	IC50	4.83	4.83	14800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	500.0	nM	6.3	Antiproliferative activity against human T24 cells assessed as cell growth inhib...	35092899
MGC-803	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human MGC-803 cells assessed as cell growth i...	35092899
HepG2	IC50	=	1300.0	nM	5.89	Antiproliferative activity against human HepG2 cells assessed as cell growth inh...	35092899
SK-OV-3	IC50	=	8900.0	nM	5.05	Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i...	35092899
WI-38	IC50	=	14800.0	nM	4.83	Antiproliferative activity against human WI-38 cells assessed as cell growth inh...	35092899

PubMed	DOI	Target Context	# Activities
35092899	10.1016/j.ejmech.2022.114141	T-24	51
35092899	10.1016/j.ejmech.2022.114141	Unchecked	8
35092899	10.1016/j.ejmech.2022.114141	ADMET	6
35092899	10.1016/j.ejmech.2022.114141	WI-38	3
35092899	10.1016/j.ejmech.2022.114141	HepG2	1
35092899	10.1016/j.ejmech.2022.114141	MGC-803	1
35092899	10.1016/j.ejmech.2022.114141	SK-OV-3	1

Data from ChEMBL 36 via Core Engine