Compound Detail

CHEMBL1387693

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COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1387693
Phase	Preclinical
Structure Type	MOL
InChI Key	TYNJPKWWVKKUQA-ISFDWQSPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.4

MW (Da)

3.75

ALogP

HBA

HBD

96.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phospholipase A2 CHEMBL4426	IC50	5.96	5.96	1090.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.64	5.41	2270.0	2
Cysteine protease ATG4B CHEMBL1741221	IC50	5.56	5.56	2730.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.31	5.01	4935.0	2
NS3 CHEMBL1293269	IC50	5.11	5.11	7793.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	5.04	5.04	9040.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.85	4.85	14100.0	1
Unchecked CHEMBL612545	IC50	4.48	4.48	33244.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phospholipase A2	IC50	=	1090.0	nM	5.96	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ...	-
Dual specificity protein phosphatase 3	IC50	=	2270.0	nM	5.64	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Cysteine protease ATG4B	IC50	=	2730.0	nM	5.56	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	4935.0	nM	5.31	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
Dual specificity protein phosphatase 3	IC50	=	6650.0	nM	5.18	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
NS3	IC50	=	7793.0	nM	5.11	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Dual specificity protein phosphatase 6	IC50	=	9040.0	nM	5.04	PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	14100.0	nM	4.85	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	19280.26	nM	4.71	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Unchecked	IC50	=	33244.0	nM	4.48	PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ...	-

Data from ChEMBL 36 via Core Engine