Compound Detail

CHEMBL5088778

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O=[N+]([O-])c1ccc(NC(=S)NCCNS(=O)(=O)c2ccc(-c3ccccc3O[C@H]3CC[C@H](O)CC3)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5088778
Phase	Preclinical
Structure Type	MOL
InChI Key	RPSKFTOLYAJEPN-MXVIHJGJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

576.7

MW (Da)

4.27

ALogP

HBA

HBD

142.8

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RS4-11 CHEMBL2366159	IC50	5.82	5.82	1500.0	1
HeLa CHEMBL399	IC50	5.27	5.27	5400.0	1
HEK-293T CHEMBL3706568	IC50	4.98	4.98	10500.0	1
HL-60 CHEMBL383	IC50	4.94	4.94	11600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RS4-11	IC50	=	1500.0	nM	5.82	Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in...	34228434
HeLa	IC50	=	5400.0	nM	5.27	Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu...	34228434
HEK-293T	IC50	=	10500.0	nM	4.98	Cytotoxicity against HEK293T cells assessed as reduction in cell viability incub...	34228434
HL-60	IC50	=	11600.0	nM	4.94	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc...	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