Compound Detail

CHEMBL1514530

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CCCCC(=O)NC(c1ccc(Cl)cc1)c1ccc2cccnc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1514530
Phase	Preclinical
Structure Type	MOL
InChI Key	UAXCAMFEQNFDHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

368.9

MW (Da)

4.99

ALogP

HBA

HBD

62.2

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C21H21ClN2O2
MW	368.86
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-1.04

Activity Summary

EC50 10 meas. best 6.57

IC50 7 meas. best 6.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.57	5.5967	268.0	6
Daoy CHEMBL612519	IC50	6.48	6.48	330.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.3	5.28	502.0	3
A-375 CHEMBL613859	IC50	6.15	6.15	710.0	1
HEK293 CHEMBL614818	IC50	5.34	4.985	4570.0	2
Jurkat CHEMBL397	IC50	5.28	5.28	5280.0	1
Unchecked CHEMBL612545	IC50	5.08	5.08	8390.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.01	5.01	9680.0	1
Serine/threonine-protein phosphatase CHEMBL1293271	EC50	4.61	4.61	24836.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	268.0	nM	6.57	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Daoy	IC50	=	330.0	nM	6.48	Antiproliferative activity against human DaOY cells assessed as reduction in cel...	35978701
Unchecked	EC50	=	413.0	nM	6.38	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	502.0	nM	6.3	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	617.0	nM	6.21	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
A-375	IC50	=	710.0	nM	6.15	Antiproliferative activity against human A375 cells assessed as reduction in cel...	35978701
Unchecked	EC50	=	3814.0	nM	5.42	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-
HEK293	IC50	=	4570.0	nM	5.34	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-
Jurkat	IC50	=	5280.0	nM	5.28	PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a...	-
Unchecked	IC50	=	8390.0	nM	5.08	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	9680.0	nM	5.01	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
ATP-dependent molecular chaperone HSP82	EC50	=	9921.0	nM	5.0	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of...	-
Unchecked	EC50	=	16585.0	nM	4.78	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
HEK293	IC50	=	23300.0	nM	4.63	PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo...	-
Serine/threonine-protein phosphatase	EC50	=	24836.0	nM	4.61	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
ATP-dependent molecular chaperone HSP82	EC50	=	29136.0	nM	4.54	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	59933.0	nM	4.22	PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ...	-

Literature References

PubMed	DOI	Target Context	# Activities
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