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Compound Detail

CHEMBL1503359

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O=C1c2ccccc2C(=O)c2[nH]c(O)nc21

Basic Information

ChEMBL ID CHEMBL1503359
Phase Preclinical
Structure Type MOL
InChI Key NVAHNAFJSDAVNN-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
0.89
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H6N2O3
MW 214.18
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.17

Activity Summary

EC50 9 meas. best 5.37
IC50 6 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.74 5.22 1810.0 5
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.37 5.37 4232.0 1
Unchecked
CHEMBL612545
EC50 5.37 5.2525 4262.0 4
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 5.17 5.17 6790.0 1
Streptokinase A
CHEMBL1293228
EC50 5.04 5.04 9206.0 1
Zinc finger protein mex-5
CHEMBL1293319
EC50 4.75 4.75 17908.0 1
RNA-binding protein pos-1
CHEMBL1293304
EC50 4.54 4.54 28918.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1810.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Streptococcus sp. 'group A' EC50 = 4232.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 4262.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 4830.0 nM 5.32 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 5928.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 6670.0 nM 5.18 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 6530.0 nM 5.18 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Apoptotic protease-activating factor 1 IC50 = 6790.0 nM 5.17 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 6850.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked EC50 = 8189.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Streptokinase A EC50 = 9206.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 14520.0 nM 4.84 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Zinc finger protein mex-5 EC50 = 17908.0 nM 4.75 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
RNA-binding protein pos-1 EC50 = 28918.0 nM 4.54 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -

Data from ChEMBL 36 via Core Engine