Compound Detail

CHEMBL3235895

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O=C(O)CSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3235895
Phase	Preclinical
Structure Type	MOL
InChI Key	NIDRZGBFOJIVAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

4.68

ALogP

HBA

HBD

103.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 5.56

Kd 1 meas. best 5.11

Ki 1 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.14	6.14	730.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.56	5.56	2760.0	1
Keap1/Nrf2 CHEMBL3038498	Kd	5.11	5.11	7800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	730.0	nM	6.14	Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi...	24749893
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2760.0	nM	5.56	Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E...	24749893
Keap1/Nrf2	Kd	=	7800.0	nM	5.11	Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ...	24417449

PubMed	DOI	Target Context	# Activities
24749893	10.1021/jm500010b	Induced myeloid leukemia cell differentiation protein Mcl-1	2
24417449	10.1021/jm4017174	Keap1/Nrf2	1

Data from ChEMBL 36 via Core Engine