Compound Detail

CHEMBL1483593

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COc1ccccc1-c1nnc2sc(-c3ccc(N(C)C)cc3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1483593
Phase	Preclinical
Structure Type	MOL
InChI Key	DGGGQOSBUWVGLW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

3.59

ALogP

HBA

HBD

55.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.84

IC50 1 meas. best 5.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.84	6.7075	143.0	4
BJ CHEMBL614358	EC50	6.75	6.475	179.0	2
Unchecked CHEMBL612545	IC50	5.63	5.63	2320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	143.0	nM	6.84	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
Unchecked	EC50	=	179.0	nM	6.75	PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi...	-
BJ	EC50	=	179.0	nM	6.75	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	202.0	nM	6.7	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	290.0	nM	6.54	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o...	-
BJ	EC50	=	637.0	nM	6.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	2320.0	nM	5.63	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-

Data from ChEMBL 36 via Core Engine