Compound Detail

CHEMBL4765013

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Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc4c5c(cccc35)C(=O)N(Cc3ccccc3)C4=O)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4765013
Phase	Preclinical
Structure Type	MOL
InChI Key	QVGJPHRSCQTLIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

570.6

MW (Da)

4.36

ALogP

HBA

HBD

121.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	4.97	4.97	10780.0	1
T-24 CHEMBL614774	IC50	4.9	4.9	12660.0	1
SMMC-7721 CHEMBL613831	IC50	4.83	4.83	14850.0	1
SK-OV-3 CHEMBL614925	IC50	4.42	4.42	38160.0	1
A549 CHEMBL392	IC50	4.37	4.37	42910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	10780.0	nM	4.97	Antiproliferative activity against human MGC-803 cells by MTT assay	33109400
T-24	IC50	=	12660.0	nM	4.9	Antiproliferative activity against human T-24 cells by MTT assay	33109400
SMMC-7721	IC50	=	14850.0	nM	4.83	Antiproliferative activity against human SMMC-7721 cells by MTT assay	33109400
SK-OV-3	IC50	=	38160.0	nM	4.42	Antiproliferative activity against human SK-OV-3 cells by MTT assay	33109400
A549	IC50	=	42910.0	nM	4.37	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