Compound Detail

CHEMBL1522007

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Cc1ccc(C(=O)Sc2cccccc2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1522007
Phase	Preclinical
Structure Type	MOL
InChI Key	PRJAFFSLMQEXNC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

256.3

MW (Da)

3.29

ALogP

HBA

HBD

34.1

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H12O2S
MW	256.33
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	-0.74

Activity Summary

IC50 9 meas. best 6.07

EC50 7 meas. best 7.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BJ CHEMBL614358	EC50	7.12	5.535	75.0	4
Unchecked CHEMBL612545	IC50	6.07	5.3956	848.5	9
Unchecked CHEMBL612545	EC50	5.64	5.27	2270.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BJ	EC50	=	75.0	nM	7.12	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
BJ	EC50	=	659.0	nM	6.18	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	848.5	nM	6.07	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	IC50	=	960.0	nM	6.02	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Unchecked	IC50	=	1530.0	nM	5.82	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	1969.0	nM	5.71	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	EC50	=	2270.0	nM	5.64	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	2640.0	nM	5.58	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	5200.0	nM	5.28	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	IC50	=	6310.0	nM	5.2	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
Unchecked	IC50	=	9740.0	nM	5.01	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	16520.0	nM	4.78	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	21410.0	nM	4.67	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	EC50	=	25481.0	nM	4.59	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	26041.0	nM	4.58	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
BJ	EC50	=	54895.0	nM	4.26	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine