Compound Detail

CHEMBL4751722

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O=C(c1ccccc1)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4751722
Phase	Preclinical
Structure Type	MOL
InChI Key	VOOYIXPMXZYCRJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

555.0

MW (Da)

5.16

ALogP

HBA

HBD

104.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	4.89	4.89	13000.0	1
SK-OV-3 CHEMBL614925	IC50	4.8	4.8	15940.0	1
MGC-803 CHEMBL3706566	IC50	4.7	4.7	19850.0	1
T-24 CHEMBL614774	IC50	4.68	4.68	20940.0	1
A549 CHEMBL392	IC50	4.32	4.32	47740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	13000.0	nM	4.89	Antiproliferative activity against human SMMC-7721 cells by MTT assay	33109400
SK-OV-3	IC50	=	15940.0	nM	4.8	Antiproliferative activity against human SK-OV-3 cells by MTT assay	33109400
MGC-803	IC50	=	19850.0	nM	4.7	Antiproliferative activity against human MGC-803 cells by MTT assay	33109400
T-24	IC50	=	20940.0	nM	4.68	Antiproliferative activity against human T-24 cells by MTT assay	33109400
A549	IC50	=	47740.0	nM	4.32	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