Compound Detail

CHEMBL5084869

Enter ChEMBL ID:

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

O=C(NCCNS(=O)(=O)c1ccc(-c2ccccc2Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)s1)Nc1ccc([N+](=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5084869
Phase	Preclinical
Structure Type	MOL
InChI Key	GNYNTJUBVVPBPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

628.6

MW (Da)

5.03

ALogP

HBA

HBD

225.9

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.47	6.47	340.0	1
RS4-11 CHEMBL2366159	IC50	5.52	5.52	3000.0	1
HEK-293T CHEMBL3706568	IC50	4.78	4.78	16600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	340.0	nM	6.47	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc...	34228434
RS4-11	IC50	=	3000.0	nM	5.52	Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in...	34228434
HEK-293T	IC50	=	16600.0	nM	4.78	Cytotoxicity against HEK293T cells assessed as reduction in cell viability incub...	34228434

PubMed	DOI	Target Context	# Activities
34228434	10.1021/acs.jmedchem.1c00690	HeLa	1
34228434	10.1021/acs.jmedchem.1c00690	HL-60	1
34228434	10.1021/acs.jmedchem.1c00690	RS4-11	1
34228434	10.1021/acs.jmedchem.1c00690	HEK-293T	1
34228434	10.1021/acs.jmedchem.1c00690	Bcl-2-like protein 1	1
34228434	10.1021/acs.jmedchem.1c00690	Apoptosis regulator Bcl-2	1
34228434	10.1021/acs.jmedchem.1c00690	Induced myeloid leukemia cell differentiation protein Mcl-1	1

Data from ChEMBL 36 via Core Engine