Compound Detail

CHEMBL4744657

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CCCCN1C(=O)c2cccc3c(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)c([N+](=O)[O-])cc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4744657
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGJPECDRTAYCFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.6

MW (Da)

3.96

ALogP

HBA

HBD

121.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	4.96	4.96	10920.0	1
SMMC-7721 CHEMBL613831	IC50	4.9	4.9	12480.0	1
MGC-803 CHEMBL3706566	IC50	4.67	4.67	21310.0	1
SK-OV-3 CHEMBL614925	IC50	4.47	4.47	33620.0	1
A549 CHEMBL392	IC50	4.43	4.43	36840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	10920.0	nM	4.96	Antiproliferative activity against human T-24 cells by MTT assay	33109400
SMMC-7721	IC50	=	12480.0	nM	4.9	Antiproliferative activity against human SMMC-7721 cells by MTT assay	33109400
MGC-803	IC50	=	21310.0	nM	4.67	Antiproliferative activity against human MGC-803 cells by MTT assay	33109400
SK-OV-3	IC50	=	33620.0	nM	4.47	Antiproliferative activity against human SK-OV-3 cells by MTT assay	33109400
A549	IC50	=	36840.0	nM	4.43	Antiproliferative activity against human A549 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