Compound Detail

CHEMBL166209

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O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL166209
Phase	Preclinical
Structure Type	MOL
InChI Key	NARZOZMHJMTCGC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

276.2

MW (Da)

2.54

ALogP

HBA

HBD

80.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H8N2O3
MW	276.25
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	0.11

Activity Summary

EC50 11 meas. best 5.88

IC50 3 meas. best 5.45

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.88	5.352	1316.0	5
Protein RecA CHEMBL1741171	EC50	5.75	5.75	1770.0	1
Female germline-specific tumor suppressor gld-1 CHEMBL1293302	IC50	5.45	5.45	3513.0	1
Streptokinase A CHEMBL1293228	EC50	5.28	5.035	5257.0	2
Heat shock protein HSP90 CHEMBL2095165	IC50	5.28	5.28	5224.6	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.19	5.19	6427.0	1
Protein Rev CHEMBL1293282	IC50	5.01	5.01	9783.0	1
Zinc finger protein mex-5 CHEMBL1293319	EC50	4.5	4.5	31904.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	4.46	4.46	34846.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1316.0	nM	5.88	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Protein RecA	EC50	=	1770.0	nM	5.75	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	2479.0	nM	5.61	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	2452.0	nM	5.61	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Female germline-specific tumor suppressor gld-1	IC50	=	3513.0	nM	5.45	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
Streptokinase A	EC50	=	5257.0	nM	5.28	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Heat shock protein HSP90	IC50	=	5224.6	nM	5.28	PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a...	-
Streptococcus sp. 'group A'	EC50	=	6427.0	nM	5.19	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Protein Rev	IC50	=	9783.0	nM	5.01	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarizati...	-
Unchecked	EC50	=	13447.0	nM	4.87	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	16112.0	nM	4.79	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Streptokinase A	EC50	=	16048.0	nM	4.79	PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I...	-
Zinc finger protein mex-5	EC50	=	31904.0	nM	4.5	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
RNA-binding protein pos-1	EC50	=	34846.0	nM	4.46	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-

Literature References

PubMed	DOI	Target Context	# Activities
10201844	10.1016/s0960-894x(99)00075-x	Corticotropin-releasing factor receptor 1	1
10201844	10.1016/s0960-894x(99)00075-x	Corticotropin-releasing factor receptor 2	1

Data from ChEMBL 36 via Core Engine