Compound Detail

CHEMBL1399979

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CN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)C1CCS(=O)(=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1399979
Phase	Preclinical
Structure Type	MOL
InChI Key	UXNPKIAJFNEKGZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

428.5

MW (Da)

2.30

ALogP

HBA

HBD

106.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H20N2O6S
MW	428.47
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-2.01

Activity Summary

IC50 10 meas. best 5.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.8	5.8	1586.3	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.67	5.255	2150.0	4
SUMO E1/E2 CHEMBL3137290	IC50	5.58	5.58	2660.0	1
Unchecked CHEMBL612545	IC50	5.13	4.5975	7423.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	1586.27	nM	5.8	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	2150.0	nM	5.67	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
SUMO E1/E2	IC50	=	2660.0	nM	5.58	PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	3260.0	nM	5.49	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	4740.0	nM	5.32	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty...	-
Unchecked	IC50	=	7423.0	nM	5.13	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Unchecked	IC50	=	26629.0	nM	4.58	PUBCHEM_BIOASSAY: SAR selectivity analysis of spectral interference of small mol...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	28800.0	nM	4.54	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Unchecked	IC50	=	44957.0	nM	4.35	PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose re...	-
Unchecked	IC50	=	47200.0	nM	4.33	PUBCHEM_BIOASSAY: SAR analysis of Ubc13-Ubiquitination selectivity in a TR-FRET ...	-

Data from ChEMBL 36 via Core Engine