Compound Detail

CHEMBL3145303

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Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3145303
Phase	Preclinical
Structure Type	MOL
InChI Key	OWKKQXYVVKQSHP-CIAFOILYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

371.4

MW (Da)

2.77

ALogP

HBA

HBD

100.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H17N7O
MW	371.40
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.74

Activity Summary

EC50 13 meas. best 6.81

IC50 7 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.81	6.1129	155.0	7
Unchecked CHEMBL612545	IC50	6.7	5.29	200.0	6
BJ CHEMBL614358	EC50	6.33	5.7375	471.0	4
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.57	5.57	2668.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	5.46	5.46	3500.0	1
Hexokinase HKDC1 CHEMBL1741200	EC50	5.17	5.17	6690.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	155.0	nM	6.81	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	173.0	nM	6.76	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	200.0	nM	6.7	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
BJ	EC50	=	471.0	nM	6.33	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound...	-
Unchecked	EC50	=	570.0	nM	6.24	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	733.0	nM	6.13	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	IC50	=	2230.0	nM	5.65	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Unchecked	EC50	=	2318.0	nM	5.63	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Unchecked	EC50	=	2389.0	nM	5.62	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
Unchecked	EC50	=	2536.0	nM	5.6	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	2668.0	nM	5.57	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
BJ	EC50	=	2756.0	nM	5.56	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	2786.0	nM	5.55	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	3062.0	nM	5.51	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	3320.0	nM	5.48	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Apoptotic protease-activating factor 1	IC50	=	3500.0	nM	5.46	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Hexokinase HKDC1	EC50	=	6690.0	nM	5.17	PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ...	-
Unchecked	IC50	=	19060.0	nM	4.72	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Unchecked	IC50	=	22080.0	nM	4.66	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
Unchecked	IC50	=	29490.0	nM	4.53	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-

Data from ChEMBL 36 via Core Engine