Compound Detail

CHEMBL1422386

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CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1422386
Phase	Preclinical
Structure Type	MOL
InChI Key	CHDHJASAMSWOTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

3.20

ALogP

HBA

HBD

81.9

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.76

EC50 5 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.92	5.405	1197.0	2
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.76	5.56	1751.0	2
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.74	5.74	1818.0	1
Streptococcus CHEMBL612313	EC50	5.6	5.6	2498.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.25	5.25	5640.0	1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164	IC50	5.18	5.18	6646.0	1
COUP transcription factor 2 CHEMBL1961790	IC50	5.15	5.15	7025.0	1
No relevant target CHEMBL2362975	EC50	4.84	4.84	14508.0	1
Tegument protein VP16 CHEMBL4218	IC50	4.34	4.34	45355.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1197.0	nM	5.92	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Sphingosine 1-phosphate receptor 2	IC50	=	1751.0	nM	5.76	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Streptococcus sp. 'group A'	EC50	=	1818.0	nM	5.74	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	2498.0	nM	5.6	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Sphingosine 1-phosphate receptor 2	IC50	=	4393.0	nM	5.36	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
X-box-binding protein 1	IC50	=	5640.0	nM	5.25	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	IC50	=	6646.0	nM	5.18	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
COUP transcription factor 2	IC50	=	7025.0	nM	5.15	PubChem BioAssay. Luminescence-based cell-based high throughput dose response as...	-
Unchecked	EC50	=	12814.0	nM	4.89	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
No relevant target	EC50	=	14508.0	nM	4.84	PubChem BioAssay. Counterscreen for antagonists of the galanin Receptor 3 (GalR3...	-
Tegument protein VP16	IC50	=	45355.0	nM	4.34	PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc...	-

Data from ChEMBL 36 via Core Engine