Compound Detail

CHEMBL4754337

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CNCCCN1C(=O)c2cccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)c([N+](=O)[O-])cc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4754337
Phase	Preclinical
Structure Type	MOL
InChI Key	MZRPFFWNVIVAPB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.6

MW (Da)

3.01

ALogP

HBA

HBD

125.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	5.52	5.52	3050.0	1
SMMC-7721 CHEMBL613831	IC50	5.23	5.23	5910.0	1
MGC-803 CHEMBL3706566	IC50	5.19	5.19	6440.0	1
A549 CHEMBL392	IC50	5.12	5.12	7520.0	1
SK-OV-3 CHEMBL614925	IC50	5.06	5.06	8650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	3050.0	nM	5.52	Antiproliferative activity against human T-24 cells by MTT assay	33109400
SMMC-7721	IC50	=	5910.0	nM	5.23	Antiproliferative activity against human SMMC-7721 cells by MTT assay	33109400
MGC-803	IC50	=	6440.0	nM	5.19	Antiproliferative activity against human MGC-803 cells by MTT assay	33109400
A549	IC50	=	7520.0	nM	5.12	Antiproliferative activity against human A549 cells by MTT assay	33109400
SK-OV-3	IC50	=	8650.0	nM	5.06	Antiproliferative activity against human SK-OV-3 cells by MTT assay	33109400

PubMed	DOI	Target Context	# Activities
33109400	10.1016/j.ejmech.2020.112951	SMMC-7721	1
33109400	10.1016/j.ejmech.2020.112951	T-24	1
33109400	10.1016/j.ejmech.2020.112951	SK-OV-3	1
33109400	10.1016/j.ejmech.2020.112951	A549	1
33109400	10.1016/j.ejmech.2020.112951	MGC-803	1

Data from ChEMBL 36 via Core Engine