Compound Detail

CHEMBL1524932

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COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1524932
Phase	Preclinical
Structure Type	MOL
InChI Key	QXNGSBMMEOFHHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.5

MW (Da)

3.76

ALogP

HBA

HBD

83.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.13

EC50 3 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Opioid receptors; mu & delta CHEMBL2095149	EC50	5.38	5.38	4202.0	1
Beta Lactamase CHEMBL1293246	IC50	5.13	5.13	7369.0	1
Unchecked CHEMBL612545	IC50	5.12	5.12	7618.0	1
Toll-like receptor 9 CHEMBL5804	IC50	4.96	4.96	10903.0	1
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.82	4.69	15300.0	2
C-X-C chemokine receptor type 5 CHEMBL1075315	IC50	4.79	4.79	16122.0	1
CHO CHEMBL613853	IC50	4.73	4.73	18482.0	1
Apelin receptor CHEMBL1628481	IC50	4.71	4.71	19300.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.39	4.39	40427.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.39	4.39	40567.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Opioid receptors; mu & delta	EC50	=	4202.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as...	-
Beta Lactamase	IC50	=	7369.0	nM	5.13	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-
Unchecked	IC50	=	7618.0	nM	5.12	PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ...	-
Toll-like receptor 9	IC50	=	10903.0	nM	4.96	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
C-C chemokine receptor type 6	IC50	=	15300.0	nM	4.82	PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 recepto...	-
C-X-C chemokine receptor type 5	IC50	=	16122.0	nM	4.79	PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th...	-
CHO	IC50	=	18482.0	nM	4.73	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Apelin receptor	IC50	=	19300.0	nM	4.71	PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of th...	-
C-C chemokine receptor type 6	IC50	=	27400.0	nM	4.56	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th...	-
Zinc finger protein mex-5	EC50	=	40567.0	nM	4.39	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	40427.0	nM	4.39	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-

Data from ChEMBL 36 via Core Engine