Compound Detail

CHEMBL1529285

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O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2F)N3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1529285
Phase	Preclinical
Structure Type	MOL
InChI Key	CTTOGPAAVKCXEG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

5.15

ALogP

HBA

HBD

95.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.59	5.59	2584.2	1
Aminopeptidase N CHEMBL4117	IC50	5.56	5.56	2750.0	1
SUMO-activating enzyme CHEMBL2095174	IC50	5.33	5.02	4630.0	2
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.0	5.0	10100.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.75	4.75	17700.0	1
Transitional endoplasmic reticulum ATPase CHEMBL1075145	IC50	4.72	4.72	19000.0	1
SUMO E1/E2 CHEMBL3137290	IC50	4.45	4.45	35300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2584.17	nM	5.59	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Aminopeptidase N	IC50	=	2750.0	nM	5.56	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
SUMO-activating enzyme	IC50	=	4630.0	nM	5.33	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
DNA (cytosine-5)-methyltransferase 1	IC50	=	10100.0	nM	5.0	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
Envelope glycoprotein gp160	IC50	=	17700.0	nM	4.75	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Transitional endoplasmic reticulum ATPase	IC50	=	19000.0	nM	4.72	PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for ...	-
SUMO-activating enzyme	IC50	=	19540.0	nM	4.71	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
SUMO E1/E2	IC50	=	35300.0	nM	4.45	PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res...	-

Data from ChEMBL 36 via Core Engine