Compound Detail

CHEMBL442449

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O=C(O)CCCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL442449
Phase	Preclinical
Structure Type	MOL
InChI Key	WVXZZGALNSGPLY-XNTDXEJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.5

MW (Da)

4.62

ALogP

HBA

HBD

83.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.89

EC50 4 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.89	5.89	1300.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.86	5.86	1384.2	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.43	5.43	3671.0	1
Streptokinase A CHEMBL1293228	EC50	5.31	5.31	4892.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	EC50	5.29	5.29	5120.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	5.28	5.28	5310.0	1
Streptococcus CHEMBL612313	EC50	5.14	5.14	7317.0	1
Unchecked CHEMBL612545	IC50	4.39	4.39	40900.0	1
Prothrombin CHEMBL4471	IC50	4.15	4.15	70300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	1300.0	nM	5.89	Inhibition of lymphoid specific tyrosine phosphatase	18434147
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	1384.25	nM	5.86	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Streptococcus sp. 'group A'	EC50	=	3671.0	nM	5.43	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	4892.0	nM	5.31	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Apoptotic protease-activating factor 1	EC50	=	5120.0	nM	5.29	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	5310.0	nM	5.28	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Streptococcus	EC50	=	7317.0	nM	5.14	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	IC50	=	40900.0	nM	4.39	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Prothrombin	IC50	=	70300.0	nM	4.15	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-

PubMed	DOI	Target Context	# Activities
18434147	10.1016/j.bmcl.2008.03.079	Tyrosine-protein phosphatase non-receptor type 22	1

Data from ChEMBL 36 via Core Engine