Compound Detail

CHEMBL3191855

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COc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3191855
Phase	Preclinical
Structure Type	MOL
InChI Key	BQUUTNOUIXDXTN-NJNXFGOHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

434.5

MW (Da)

3.77

ALogP

HBA

HBD

105.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H18N2O5S
MW	434.47
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-0.56

Activity Summary

IC50 12 meas. best 6.43

EC50 6 meas. best 6.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.85	6.85	141.0	1
Unchecked CHEMBL612545	IC50	6.43	5.985	375.1	8
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	6.36	6.36	441.0	1
BJ CHEMBL614358	EC50	6.29	5.7825	507.0	4
Unchecked CHEMBL612545	EC50	5.54	5.54	2893.0	1
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.74	4.74	18300.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.54	4.54	28500.0	1
Beta-galactosidase CHEMBL1293264	IC50	4.37	4.37	43000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	141.0	nM	6.85	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	375.06	nM	6.43	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Apoptotic protease-activating factor 1	IC50	=	441.0	nM	6.36	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
BJ	EC50	=	507.0	nM	6.29	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Unchecked	IC50	=	530.0	nM	6.28	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	585.77	nM	6.23	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	IC50	=	937.0	nM	6.03	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Unchecked	IC50	=	1030.0	nM	5.99	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	1335.0	nM	5.88	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
BJ	EC50	=	1527.0	nM	5.82	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	2180.0	nM	5.66	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	EC50	=	2893.0	nM	5.54	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	2928.0	nM	5.53	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	3214.0	nM	5.49	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	4190.0	nM	5.38	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
C-C chemokine receptor type 6	IC50	=	18300.0	nM	4.74	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	28500.0	nM	4.54	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Beta-galactosidase	IC50	=	43000.0	nM	4.37	PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym...	-

Data from ChEMBL 36 via Core Engine