Compound Detail

CHEMBL1372082

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CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1372082
Phase	Preclinical
Structure Type	MOL
InChI Key	SXYNSCKJUXXWMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

3.43

ALogP

HBA

HBD

68.4

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.12

IC50 2 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.28	5.9	520.8	2
BJ CHEMBL614358	EC50	6.12	5.6967	756.0	3
Unchecked CHEMBL612545	EC50	5.89	5.89	1290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	520.77	nM	6.28	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
BJ	EC50	=	756.0	nM	6.12	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	851.0	nM	6.07	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	1290.0	nM	5.89	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	IC50	=	3050.0	nM	5.52	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
BJ	EC50	=	12601.0	nM	4.9	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-

Data from ChEMBL 36 via Core Engine