Compound Detail

CHEMBL532160

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(Cn2c(SCc3ccc(C)cc3)nc3cc(OC)c(OC)cc3c2=N)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL532160
Phase	Preclinical
Structure Type	MOL
InChI Key	NQYGTTYTHFNECU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

496.0

MW (Da)

5.84

ALogP

HBA

HBD

69.4

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H26ClN3O3S
MW	496.03
Aromatic Rings	4
Heavy Atoms	34
NP-Likeness	-1.29

Activity Summary

EC50 9 meas. best 5.6

IC50 4 meas. best 5.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.6	5.6	2516.0	1
Unchecked CHEMBL612545	IC50	5.6	5.46	2496.0	3
Streptokinase A CHEMBL1293228	EC50	5.58	5.405	2646.0	2
Unchecked CHEMBL612545	EC50	5.48	5.26	3317.0	3
Neurotensin receptor type 1 CHEMBL4123	EC50	5.27	5.27	5350.0	1
Streptococcus CHEMBL612313	EC50	5.08	5.08	8219.0	1
Insulin-degrading enzyme CHEMBL1293287	EC50	4.81	4.81	15475.0	1
HEK293 CHEMBL614818	IC50	4.8	4.8	15941.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Streptococcus sp. 'group A'	EC50	=	2516.0	nM	5.6	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	IC50	=	2496.0	nM	5.6	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Streptokinase A	EC50	=	2646.0	nM	5.58	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	EC50	=	3317.0	nM	5.48	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	3510.0	nM	5.46	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	EC50	=	3545.0	nM	5.45	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	4800.0	nM	5.32	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Neurotensin receptor type 1	EC50	=	5350.0	nM	5.27	PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag...	-
Streptokinase A	EC50	=	5925.0	nM	5.23	PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I...	-
Streptococcus	EC50	=	8219.0	nM	5.08	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	EC50	=	14000.0	nM	4.85	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Insulin-degrading enzyme	EC50	=	15475.0	nM	4.81	PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos...	-
HEK293	IC50	=	15941.0	nM	4.8	PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)...	-

Literature References

PubMed	DOI	Target Context	# Activities
20485427	10.1038/nature09107	Plasmodium falciparum	4
20485427	10.1038/nature09107	Unchecked	1
20485427	10.1038/nature09107	HepG2	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL3433997	Glucose transporter	1
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	1

Data from ChEMBL 36 via Core Engine