Compound Detail

CHEMBL1332240

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COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccn3)c(C)o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1332240
Phase	Preclinical
Structure Type	MOL
InChI Key	CVBYCSIAIVHEFX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

2.62

ALogP

HBA

HBD

100.3

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.3

EC50 2 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Female germline-specific tumor suppressor gld-1 CHEMBL1293302	IC50	5.3	5.3	5004.0	1
14-3-3 protein gamma CHEMBL1293296	IC50	4.97	4.97	10660.4	1
Protein Rev CHEMBL1293282	IC50	4.71	4.71	19371.0	1
Heat shock protein HSP90 CHEMBL2095165	IC50	4.71	4.71	19271.2	1
Polyadenylate-binding protein 1 CHEMBL1293286	IC50	4.53	4.53	29390.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.52	4.52	30472.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.26	4.26	55378.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Female germline-specific tumor suppressor gld-1	IC50	=	5004.0	nM	5.3	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
14-3-3 protein gamma	IC50	=	10660.4	nM	4.97	PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmati...	-
Heat shock protein HSP90	IC50	=	19271.2	nM	4.71	PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a...	-
Protein Rev	IC50	=	19371.0	nM	4.71	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarizati...	-
Polyadenylate-binding protein 1	IC50	=	29390.0	nM	4.53	PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetyla...	-
Zinc finger protein mex-5	EC50	=	30472.0	nM	4.52	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	55378.0	nM	4.26	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-

Data from ChEMBL 36 via Core Engine