Compound Detail

CHEMBL1490339

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COc1ccc(Nc2cc(C)nc(-n3nc(C)cc3C)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1490339
Phase	Preclinical
Structure Type	MOL
InChI Key	QDEGMPXTGWEAPT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

3.34

ALogP

HBA

HBD

64.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.85

IC50 2 meas. best 5.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.85	6.61	142.0	3
BJ CHEMBL614358	EC50	6.41	6.2067	388.0	3
Unchecked CHEMBL612545	IC50	5.59	5.385	2540.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	142.0	nM	6.85	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	266.0	nM	6.58	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
BJ	EC50	=	388.0	nM	6.41	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	400.0	nM	6.4	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	625.0	nM	6.2	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	973.0	nM	6.01	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	2540.0	nM	5.59	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
Unchecked	IC50	=	6550.0	nM	5.18	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-

PubMed	DOI	Target Context	# Activities
30523084	10.1126/science.aat9446	Plasmodium berghei	4
30523084	10.1126/science.aat9446	HepG2-CD81	2

Data from ChEMBL 36 via Core Engine