Compound Detail

CHEMBL1354041

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COc1ccc(NC(=O)c2cnn3c(O)cc(C4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1354041
Phase	Preclinical
Structure Type	MOL
InChI Key	QPSIJSJFRVOWKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.0

MW (Da)

4.46

ALogP

HBA

HBD

118.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.3

IC50 4 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 55 CHEMBL1075322	IC50	6.38	6.38	422.0	1
G-protein coupled receptor 35 CHEMBL1293267	EC50	6.3	6.3	506.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.47	5.47	3362.0	1
Streptokinase A CHEMBL1293228	EC50	5.42	5.42	3798.0	1
Unchecked CHEMBL612545	IC50	4.91	4.91	12179.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.78	4.78	16600.0	1
Streptococcus CHEMBL612313	EC50	4.75	4.75	17792.0	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	4.53	4.53	29400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 55	IC50	=	422.0	nM	6.38	PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-...	-
G-protein coupled receptor 35	EC50	=	506.0	nM	6.3	PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-...	-
Streptococcus sp. 'group A'	EC50	=	3362.0	nM	5.47	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	3798.0	nM	5.42	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	IC50	=	12179.0	nM	4.91	PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ...	-
Envelope glycoprotein gp160	IC50	=	16600.0	nM	4.78	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Streptococcus	EC50	=	17792.0	nM	4.75	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
G-protein coupled receptor 35	IC50	=	29400.0	nM	4.53	PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Ima...	-

Data from ChEMBL 36 via Core Engine