Compound Detail

CHEMBL466853

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CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL466853
Phase	Preclinical
Structure Type	MOL
InChI Key	SAEMBGFHGROQJZ-UHFFFAOYSA-M
Parent Compound	CHEMBL193872
Active Moiety	CHEMBL193872

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

379.6

MW (Da)

6.09

ALogP

HBA

HBD

7.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H23IN2S2
MW	506.48
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-1.04

Activity Summary

IC50 17 meas. best 6.8

EC50 16 meas. best 7.29

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.29	5.5667	51.0	6
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	6.8	6.8	160.0	1
Unchecked CHEMBL612545	IC50	6.55	5.2618	280.0	11
G-protein coupled receptor 35 CHEMBL1293267	IC50	6.0	6.0	1010.4	1
BJ CHEMBL614358	EC50	5.76	5.395	1740.0	4
Streptokinase A CHEMBL1293228	EC50	5.69	5.69	2026.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.67	5.67	2153.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.62	5.18	2378.0	2
Streptococcus CHEMBL612313	EC50	5.56	5.56	2741.0	1
Phospholipase A2 CHEMBL4426	IC50	5.11	5.11	7860.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.06	5.06	8620.0	1
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	4.95	4.95	11280.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.71	4.5	19400.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	51.0	nM	7.29	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
DNA damage-inducible transcript 3 protein	IC50	=	160.0	nM	6.8	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Unchecked	IC50	=	280.0	nM	6.55	Inhibition of His-tagged human recombinant 2N4R tau protein aggregation assessed...	19432420
Unchecked	EC50	=	720.0	nM	6.14	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	IC50	=	780.0	nM	6.11	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
G-protein coupled receptor 35	IC50	=	1010.37	nM	6.0	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte...	-
Unchecked	EC50	=	1676.0	nM	5.78	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
BJ	EC50	=	1740.0	nM	5.76	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Streptokinase A	EC50	=	2026.0	nM	5.69	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	2153.0	nM	5.67	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	IC50	=	2420.0	nM	5.62	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
ATP-dependent molecular chaperone HSP82	EC50	=	2378.0	nM	5.62	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of...	-
Streptococcus	EC50	=	2741.0	nM	5.56	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	IC50	=	3100.0	nM	5.51	PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t...	-
BJ	EC50	=	4561.0	nM	5.34	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	4630.0	nM	5.33	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	4880.0	nM	5.31	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
BJ	EC50	=	5479.0	nM	5.26	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	6010.0	nM	5.22	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	EC50	=	6172.0	nM	5.21	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Literature References

PubMed	DOI	Target Context	# Activities
19432420	10.1021/jm900116d	Unchecked	4
19432420	10.1021/jm900116d	Brain	3
-	10.6019/EOS300108	HepG2	1

Data from ChEMBL 36 via Core Engine