Compound Detail

CHEMBL3197091

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Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3197091
Phase	Preclinical
Structure Type	MOL
InChI Key	SQJSGUXHLPYCJY-XAYXJRQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

474.5

MW (Da)

4.68

ALogP

HBA

HBD

112.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H22N2O5S
MW	474.54
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-0.63

Activity Summary

IC50 9 meas. best 5.78

EC50 5 meas. best 7.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	7.16	7.16	69.6	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.25	6.25	561.0	1
Streptokinase A CHEMBL1293228	EC50	5.93	5.93	1164.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	5.78	5.78	1677.0	1
Unchecked CHEMBL612545	IC50	5.76	5.4833	1720.0	3
Streptococcus CHEMBL612313	EC50	5.59	5.59	2596.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.22	5.22	6010.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.17	5.17	6726.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	4.82	4.69	15200.0	2
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.52	4.52	30400.0	1
Beta-galactosidase CHEMBL1293264	IC50	4.44	4.44	36100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	69.6	nM	7.16	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Streptococcus sp. 'group A'	EC50	=	561.0	nM	6.25	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	1164.0	nM	5.93	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Heat shock protein HSP 90-alpha	IC50	=	1677.0	nM	5.78	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
Unchecked	IC50	=	1720.0	nM	5.76	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Streptococcus	EC50	=	2596.0	nM	5.59	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	IC50	=	4460.0	nM	5.35	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Unchecked	IC50	=	4540.0	nM	5.34	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Apoptotic protease-activating factor 1	IC50	=	6010.0	nM	5.22	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Heat shock factor protein 1	EC50	=	6726.0	nM	5.17	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Hexokinase HKDC1	IC50	=	15200.0	nM	4.82	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Hexokinase HKDC1	IC50	=	27300.0	nM	4.56	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
C-C chemokine receptor type 6	IC50	=	30400.0	nM	4.52	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th...	-
Beta-galactosidase	IC50	=	36100.0	nM	4.44	PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym...	-

Data from ChEMBL 36 via Core Engine