Compound Detail

CHEMBL3235886

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CC(C)c1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3235886
Phase	Preclinical
Structure Type	MOL
InChI Key	RTQIUNNFOWTICU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

4.65

ALogP

HBA

HBD

103.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 5.4

Kd 1 meas. best 5.19

Ki 1 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	5.97	5.97	1060.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.4	5.4	4000.0	1
Keap1/Nrf2 CHEMBL3038498	Kd	5.19	5.19	6400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	1060.0	nM	5.97	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	=	4000.0	nM	5.4	Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E...	24749893
Keap1/Nrf2	Kd	=	6400.0	nM	5.19	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