Compound Detail

CHEMBL3192555

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Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3192555
Phase	Preclinical
Structure Type	MOL
InChI Key	LCGOLHKLWOZZSZ-LYBHJNIJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

422.5

MW (Da)

4.74

ALogP

HBA

HBD

75.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H18N2O3S2
MW	422.53
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.46

Activity Summary

EC50 14 meas. best 6.73

IC50 11 meas. best 6.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.73	6.73	185.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	6.39	6.39	411.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	6.26	6.26	550.0	1
Unchecked CHEMBL612545	IC50	6.16	5.4567	689.0	3
Unchecked CHEMBL612545	EC50	6.14	5.5833	719.0	6
Heat shock factor protein 1 CHEMBL5313	EC50	5.81	5.81	1564.0	1
Streptokinase A CHEMBL1293228	EC50	5.78	5.78	1659.0	1
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.73	5.73	1873.5	1
BJ CHEMBL614358	EC50	5.6	5.4433	2508.0	3
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.52	5.52	2993.0	1
Streptococcus CHEMBL612313	EC50	5.51	5.51	3078.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	5.41	5.41	3940.0	2
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.34	5.34	4520.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	4.92	4.92	11900.0	1
Nuclear receptor coactivator 3 CHEMBL1293301	IC50	4.71	4.71	19400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	185.0	nM	6.73	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Apoptotic protease-activating factor 1	IC50	=	411.0	nM	6.39	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
X-box-binding protein 1	IC50	=	550.0	nM	6.26	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	IC50	=	689.0	nM	6.16	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Unchecked	EC50	=	719.0	nM	6.14	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	1076.0	nM	5.97	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	1096.0	nM	5.96	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Heat shock factor protein 1	EC50	=	1564.0	nM	5.81	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Streptokinase A	EC50	=	1659.0	nM	5.78	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
G-protein coupled receptor 55	IC50	=	1873.52	nM	5.73	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
BJ	EC50	=	2508.0	nM	5.6	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Streptococcus sp. 'group A'	EC50	=	2993.0	nM	5.52	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	3078.0	nM	5.51	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	3940.0	nM	5.41	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	3940.0	nM	5.41	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	3886.0	nM	5.41	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
BJ	EC50	=	4146.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
BJ	EC50	=	4422.0	nM	5.35	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
DNA damage-inducible transcript 3 protein	IC50	=	4520.0	nM	5.34	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Unchecked	EC50	=	5140.0	nM	5.29	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine