Compound Detail

CHEMBL3198496

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C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3198496
Phase	Preclinical
Structure Type	MOL
InChI Key	LBXQSZJEANWEQV-RIAJZNQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

2.81

ALogP

HBA

HBD

90.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.15

EC50 3 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Luciferin 4-monooxygenase CHEMBL5567	EC50	6.2	6.2	636.0	1
Unchecked CHEMBL612545	EC50	5.81	5.81	1533.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.15	5.15	7083.6	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	4.98	4.98	10500.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	4.96	4.96	11000.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	4.84	4.84	14518.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	4.81	4.81	15510.0	1
Eukaryotic translation initiation factor 4H CHEMBL1293274	IC50	4.23	4.23	59210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Luciferin 4-monooxygenase	EC50	=	636.0	nM	6.2	PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit...	-
Unchecked	EC50	=	1533.0	nM	5.81	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	7083.6	nM	5.15	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	10500.0	nM	4.98	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	11000.0	nM	4.96	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
ATP-dependent molecular chaperone HSP82	EC50	=	14518.0	nM	4.84	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Mannose-6-phosphate isomerase	IC50	=	15510.0	nM	4.81	PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom...	-
Eukaryotic translation initiation factor 4H	IC50	=	59210.0	nM	4.23	PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of...	-

Data from ChEMBL 36 via Core Engine