Compound Detail

CHEMBL5094114

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O=S(=O)(NCCNC(=S)Nc1cccc(Cl)c1)c1ccc(-c2ccccc2OCc2cccc(O)c2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5094114
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXDUYCPWPJIFSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

574.1

MW (Da)

5.62

ALogP

HBA

HBD

99.7

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.75	5.75	1800.0	1
RS4-11 CHEMBL2366159	IC50	5.24	5.24	5800.0	1
HeLa CHEMBL399	IC50	4.97	4.97	10700.0	1
HEK-293T CHEMBL3706568	IC50	4.76	4.76	17400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	1800.0	nM	5.75	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc...	34228434
RS4-11	IC50	=	5800.0	nM	5.24	Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in...	34228434
HeLa	IC50	=	10700.0	nM	4.97	Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu...	34228434
HEK-293T	IC50	=	17400.0	nM	4.76	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