Compound Detail

CHEMBL4786306

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc4c5c(cccc35)C(=O)N(CCc3ccc5c(c3)OCO5)C4=O)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4786306
Phase	Preclinical
Structure Type	MOL
InChI Key	XAZQXOSJDVIWTO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

628.7

MW (Da)

4.13

ALogP

HBA

HBD

139.6

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	5.04	5.04	9170.0	1
MGC-803 CHEMBL3706566	IC50	4.89	4.89	12810.0	1
SMMC-7721 CHEMBL613831	IC50	4.78	4.78	16600.0	1
SK-OV-3 CHEMBL614925	IC50	4.54	4.54	28920.0	1
A549 CHEMBL392	IC50	4.38	4.38	41760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	9170.0	nM	5.04	Antiproliferative activity against human T-24 cells by MTT assay	33109400
MGC-803	IC50	=	12810.0	nM	4.89	Antiproliferative activity against human MGC-803 cells by MTT assay	33109400
SMMC-7721	IC50	=	16600.0	nM	4.78	Antiproliferative activity against human SMMC-7721 cells by MTT assay	33109400
SK-OV-3	IC50	=	28920.0	nM	4.54	Antiproliferative activity against human SK-OV-3 cells by MTT assay	33109400
A549	IC50	=	41760.0	nM	4.38	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