Compound Detail

CHEMBL1450526

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O=C(CCc1ccccc1)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1450526
Phase	Preclinical
Structure Type	MOL
InChI Key	SRLJNSQTNHJWPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.9

MW (Da)

5.49

ALogP

HBA

HBD

62.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.66

IC50 2 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.66	5.6114	219.0	7
Unchecked CHEMBL612545	IC50	5.75	5.75	1770.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	219.0	nM	6.66	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	536.0	nM	6.27	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	1613.0	nM	5.79	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	IC50	=	1780.0	nM	5.75	PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI...	-
Unchecked	IC50	=	1770.0	nM	5.75	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
Unchecked	EC50	=	4120.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	7441.0	nM	5.13	PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi...	-
Unchecked	EC50	=	9120.0	nM	5.04	PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans...	-
Unchecked	EC50	=	9653.0	nM	5.01	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-

Data from ChEMBL 36 via Core Engine