Compound Detail

CHEMBL2003651

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O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2003651
Phase	Preclinical
Structure Type	MOL
InChI Key	LWAKZCIYRXJCJV-LHLOQNFPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

450.4

MW (Da)

3.89

ALogP

HBA

HBD

112.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H15FN2O5S
MW	450.45
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-0.97

Activity Summary

IC50 8 meas. best 6.4

EC50 6 meas. best 7.18

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	7.18	7.18	66.3	1
Unchecked CHEMBL612545	IC50	6.4	5.8933	397.1	3
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.2	6.2	638.2	1
Hexokinase HKDC1 CHEMBL1741200	IC50	5.52	5.37	3000.0	2
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.52	5.52	3000.0	1
Streptokinase A CHEMBL1293228	EC50	5.51	5.51	3097.0	1
Streptococcus CHEMBL612313	EC50	5.39	5.39	4047.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.24	5.24	5740.0	1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164	IC50	4.81	4.81	15546.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.22	4.22	60792.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	66.3	nM	7.18	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	397.13	nM	6.4	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Heat shock protein HSP 90-alpha	IC50	=	638.21	nM	6.2	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
Unchecked	IC50	=	1239.0	nM	5.91	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Hexokinase HKDC1	IC50	=	3000.0	nM	5.52	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Apoptotic protease-activating factor 1	IC50	=	3000.0	nM	5.52	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Streptokinase A	EC50	=	3097.0	nM	5.51	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	4047.0	nM	5.39	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	IC50	=	4270.0	nM	5.37	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Streptococcus sp. 'group A'	EC50	=	5740.0	nM	5.24	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Hexokinase HKDC1	IC50	=	6020.0	nM	5.22	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	IC50	=	15546.0	nM	4.81	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based bioche...	-
Zinc finger protein mex-5	EC50	=	60792.0	nM	4.22	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-

Data from ChEMBL 36 via Core Engine