Compound Detail

CHEMBL5086607

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O=[N+]([O-])c1ccc(Oc2ccccc2-c2ccc(S(=O)(=O)NCCNC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5086607
Phase	Preclinical
Structure Type	MOL
InChI Key	QDLWTSADPKOOEU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

690.7

MW (Da)

7.42

ALogP

HBA

HBD

122.6

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK-293T CHEMBL3706568	IC50	5.22	5.22	6000.0	1
RS4-11 CHEMBL2366159	IC50	5.2	5.2	6300.0	1
HL-60 CHEMBL383	IC50	5.14	5.14	7200.0	1
HeLa CHEMBL399	IC50	5.0	5.0	9900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK-293T	IC50	=	6000.0	nM	5.22	Cytotoxicity against HEK293T cells assessed as reduction in cell viability incub...	34228434
RS4-11	IC50	=	6300.0	nM	5.2	Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in...	34228434
HL-60	IC50	=	7200.0	nM	5.14	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc...	34228434
HeLa	IC50	=	9900.0	nM	5.0	Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu...	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