Compound Detail

CHEMBL1299526

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COc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1299526
Phase	Preclinical
Structure Type	MOL
InChI Key	UUUXFEJDYGEWFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.2

MW (Da)

2.41

ALogP

HBA

HBD

116.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 5.62

IC50 5 meas. best 5.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.88	5.525	1323.0	2
Unchecked CHEMBL612545	EC50	5.62	5.305	2394.0	4
G-protein coupled receptor 55 CHEMBL1075322	IC50	5.45	5.45	3516.2	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.36	5.36	4328.0	1
Protein RecA CHEMBL1741171	EC50	5.06	5.06	8700.0	1
Kappa-type opioid receptor CHEMBL237	IC50	4.89	4.875	12900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 4	IC50	=	1323.0	nM	5.88	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	EC50	=	2394.0	nM	5.62	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	3168.0	nM	5.5	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
G-protein coupled receptor 55	IC50	=	3516.24	nM	5.45	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
Heat shock factor protein 1	EC50	=	4328.0	nM	5.36	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Sphingosine 1-phosphate receptor 4	IC50	=	6739.0	nM	5.17	PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass...	-
Unchecked	EC50	=	8085.0	nM	5.09	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Protein RecA	EC50	=	8700.0	nM	5.06	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	9831.0	nM	5.01	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Kappa-type opioid receptor	IC50	=	12900.0	nM	4.89	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Kappa-type opioid receptor	IC50	=	13886.0	nM	4.86	PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re...	-

Data from ChEMBL 36 via Core Engine