Compound Detail

CHEMBL590665

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CCCCC(=O)NC(c1ccc(Cl)cc1Cl)c1ccc2cccnc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL590665
Phase	Preclinical
Structure Type	MOL
InChI Key	RBZNNYFJAHVKOM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

403.3

MW (Da)

5.64

ALogP

HBA

HBD

62.2

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H20Cl2N2O2
MW	403.31
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.02

Activity Summary

EC50 10 meas. best 6.9

IC50 6 meas. best 6.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.9	5.85	126.0	5
Daoy CHEMBL612519	IC50	6.82	6.82	150.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.39	5.54	407.0	2
A-375 CHEMBL613859	IC50	5.95	5.95	1120.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.89	5.89	1287.0	1
Streptokinase A CHEMBL1293228	EC50	5.71	5.71	1968.0	1
Streptococcus CHEMBL612313	EC50	5.67	5.67	2116.0	1
HEK293 CHEMBL614818	IC50	5.49	5.03	3230.0	2
Jurkat CHEMBL397	IC50	5.43	5.43	3700.0	1
Unchecked CHEMBL612545	IC50	5.01	5.01	9870.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	126.0	nM	6.9	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Daoy	IC50	=	150.0	nM	6.82	Antiproliferative activity against human DaOY cells assessed as reduction in cel...	35978701
ATP-dependent molecular chaperone HSP82	EC50	=	407.0	nM	6.39	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	570.0	nM	6.24	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	698.0	nM	6.16	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
A-375	IC50	=	1120.0	nM	5.95	Antiproliferative activity against human A375 cells assessed as reduction in cel...	35978701
Streptococcus sp. 'group A'	EC50	=	1287.0	nM	5.89	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	1968.0	nM	5.71	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	2116.0	nM	5.67	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
HEK293	IC50	=	3230.0	nM	5.49	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-
Jurkat	IC50	=	3700.0	nM	5.43	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-
Unchecked	EC50	=	8531.0	nM	5.07	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-
Unchecked	IC50	=	9870.0	nM	5.01	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	EC50	=	13291.0	nM	4.88	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
ATP-dependent molecular chaperone HSP82	EC50	=	20386.0	nM	4.69	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of...	-
HEK293	IC50	=	26800.0	nM	4.57	PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo...	-

Literature References

PubMed	DOI	Target Context	# Activities
20485428	10.1038/nature09099	Plasmodium falciparum	2
35978701	10.1021/acsmedchemlett.2c00249	Daoy	1
35978701	10.1021/acsmedchemlett.2c00249	A-375	1
35978701	10.1021/acsmedchemlett.2c00249	Unchecked	1

Data from ChEMBL 36 via Core Engine