Compound Detail

CHEMBL1321572

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CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1321572
Phase	Preclinical
Structure Type	MOL
InChI Key	RQRNKANQNVONRU-NVMOYFHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.4

MW (Da)

2.37

ALogP

HBA

HBD

131.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.67

EC50 3 meas. best 4.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aspartyl aminopeptidase CHEMBL1293263	IC50	5.67	5.67	2160.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.34	5.16	4570.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.28	5.28	5260.4	1
Aminopeptidase N CHEMBL4117	IC50	4.29	4.29	51180.0	1
Intestinal-type alkaline phosphatase CHEMBL5573	EC50	4.21	4.21	61000.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	EC50	4.11	4.11	77500.0	1
Alkaline phosphatase, germ cell type CHEMBL3402	EC50	4.08	4.08	83500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aspartyl aminopeptidase	IC50	=	2160.0	nM	5.67	PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay fo...	-
Dual specificity protein phosphatase 3	IC50	=	4570.0	nM	5.34	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	5260.44	nM	5.28	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Dual specificity protein phosphatase 3	IC50	=	10400.0	nM	4.98	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
Aminopeptidase N	IC50	=	51180.0	nM	4.29	PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep...	-
Intestinal-type alkaline phosphatase	EC50	=	61000.0	nM	4.21	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-
Alkaline phosphatase, tissue-nonspecific isozyme	EC50	=	77500.0	nM	4.11	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-
Alkaline phosphatase, germ cell type	EC50	=	83500.0	nM	4.08	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti...	-

Data from ChEMBL 36 via Core Engine