Compound Detail

CHEMBL1537451

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O=C(Nc1ccccc1O)c1ccc(NC(=O)C2CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1537451
Phase	Preclinical
Structure Type	MOL
InChI Key	NWGMMNNPEZGBQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.3

MW (Da)

2.99

ALogP

HBA

HBD

78.4

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 4.98

IC50 1 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEK293 CHEMBL614818	IC50	5.72	5.72	1910.0	1
Unchecked CHEMBL612545	EC50	4.98	4.745	10532.0	4
H4 CHEMBL1075452	EC50	4.91	4.91	12261.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEK293	IC50	=	1910.0	nM	5.72	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the orphan nuclear receptor su...	-
Unchecked	EC50	=	10532.0	nM	4.98	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti...	-
Unchecked	EC50	=	11213.0	nM	4.95	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-
H4	EC50	=	12261.0	nM	4.91	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
Unchecked	EC50	=	17267.0	nM	4.76	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato...	-
Unchecked	EC50	=	51340.0	nM	4.29	PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ...	-

Data from ChEMBL 36 via Core Engine