Compound Detail

CHEMBL5080557

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COc1ccc(Oc2ccc(C(C)C)cc2-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5080557
Phase	Preclinical
Structure Type	MOL
InChI Key	OVZKSTKLTRBKFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

731.7

MW (Da)

8.49

ALogP

HBA

HBD

115.0

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.13	5.13	7400.0	1
HeLa CHEMBL399	IC50	4.94	4.94	11600.0	1
RS4-11 CHEMBL2366159	IC50	4.93	4.93	11700.0	1
HEK-293T CHEMBL3706568	IC50	4.92	4.92	12100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	7400.0	nM	5.13	Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth inc...	34228434
HeLa	IC50	=	11600.0	nM	4.94	Cytotoxicity against human HeLa cells assessed as inhibition of cell growth incu...	34228434
RS4-11	IC50	=	11700.0	nM	4.93	Cytotoxicity against human RS4-11 cells assessed as inhibition of cell growth in...	34228434
HEK-293T	IC50	=	12100.0	nM	4.92	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