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Compound Detail

CHEMBL1611182

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O=[N+]([O-])c1c(Nc2cccc(O)c2)cc(Cl)c2nonc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1611182
Phase Preclinical
Structure Type MOL
InChI Key RLGNDHVNTYCNDN-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

306.7
MW (Da)
3.23
ALogP
7
HBA
2
HBD
114.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7ClN4O4
MW 306.67
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.49

Activity Summary

EC50 10 meas. best 6.23
IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.23 5.6075 585.0 4
CHO
CHEMBL613853
 IC50 5.89 5.89 1273.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.42 5.42 3780.0 1
Unchecked
CHEMBL612545
 EC50 5.38 5.335 4141.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.25 5.22 5577.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.14 5.14 7244.0 1
Streptococcus
CHEMBL612313
 EC50 4.98 4.98 10511.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.95 4.95 11191.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 585.0 nM 6.23 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
CHO IC50 = 1273.0 nM 5.89 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
BJ EC50 = 2598.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Toll-like receptor 9 IC50 = 3780.0 nM 5.42 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 4141.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 4245.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5129.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5617.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Streptokinase A EC50 = 5577.0 nM 5.25 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptokinase A EC50 = 6503.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 7244.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 10511.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Beta Lactamase IC50 = 11191.0 nM 4.95 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -

Data from ChEMBL 36 via Core Engine