Compound Detail

CHEMBL1468444

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CSc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SC)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1468444
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJNTWTZKDYBZBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.6

MW (Da)

4.36

ALogP

HBA

HBD

96.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.55

IC50 1 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Troponin, cardiac muscle CHEMBL2095202	EC50	6.55	6.55	278.9	1
Unchecked CHEMBL612545	EC50	6.14	6.14	726.1	1
NS3 CHEMBL1293269	IC50	5.31	5.31	4872.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	5.17	5.17	6785.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.79	4.79	16420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Troponin, cardiac muscle	EC50	=	278.85	nM	6.55	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Unchecked	EC50	=	726.11	nM	6.14	PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car...	-
NS3	IC50	=	4872.0	nM	5.31	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
RNA-binding protein pos-1	EC50	=	6785.0	nM	5.17	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Zinc finger protein mex-5	EC50	=	16420.0	nM	4.79	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-

Data from ChEMBL 36 via Core Engine