Compound Detail

CHEMBL1312502

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1312502
Phase	Preclinical
Structure Type	MOL
InChI Key	LSOHJJMBUWNBFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.9

MW (Da)

4.89

ALogP

HBA

HBD

78.9

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 5.64

IC50 4 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.64	5.06	2296.0	4
Neurotensin receptor type 1 CHEMBL4123	EC50	5.22	5.22	6000.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	5.05	5.05	8945.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.99	4.63	10300.0	2
Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101	IC50	4.79	4.79	16240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	2296.0	nM	5.64	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Neurotensin receptor type 1	EC50	=	6000.0	nM	5.22	PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag...	-
Unchecked	EC50	=	8949.0	nM	5.05	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Signal transducer and activator of transcription 3	IC50	=	8945.0	nM	5.05	PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (C...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	10300.0	nM	4.99	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	EC50	=	16200.0	nM	4.79	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Signal transducer and activator of transcription 1-alpha/beta	IC50	=	16240.0	nM	4.79	PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-b...	-
Unchecked	EC50	=	17500.0	nM	4.76	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	53800.0	nM	4.27	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-

Data from ChEMBL 36 via Core Engine