Compound Detail

CHEMBL1585527

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Oc1c(C(c2ccccc2Cl)N2CCCC2)ccc2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1585527
Phase	Preclinical
Structure Type	MOL
InChI Key	AATWULBPEFPAGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

338.8

MW (Da)

4.78

ALogP

HBA

HBD

36.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H19ClN2O
MW	338.84
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.13

Activity Summary

IC50 10 meas. best 5.65

EC50 5 meas. best 5.97

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.97	5.2567	1081.0	3
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.9	5.37	1247.0	2
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.65	5.65	2249.0	1
Unchecked CHEMBL612545	IC50	5.34	4.8	4590.0	5
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.23	5.23	5926.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	4.92	4.92	12033.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1081.0	nM	5.97	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	1247.0	nM	5.9	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Sphingosine 1-phosphate receptor 4	IC50	=	2249.0	nM	5.65	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	IC50	=	4590.0	nM	5.34	PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI...	-
Unchecked	IC50	=	5200.0	nM	5.28	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
Unchecked	EC50	=	5760.0	nM	5.24	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Sphingosine 1-phosphate receptor 1	IC50	=	5926.0	nM	5.23	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Type-1 angiotensin II receptor	IC50	=	12033.0	nM	4.92	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Unchecked	IC50	=	14050.0	nM	4.85	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
ATP-dependent molecular chaperone HSP82	EC50	=	14307.0	nM	4.84	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of...	-
Unchecked	EC50	=	27428.0	nM	4.56	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-
Unchecked	IC50	=	31160.0	nM	4.51	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	95304.0	nM	4.02	PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial...	-

Literature References

PubMed	DOI	Target Context	# Activities
30523084	10.1126/science.aat9446	Plasmodium berghei	4
30523084	10.1126/science.aat9446	HepG2-CD81	2

Data from ChEMBL 36 via Core Engine