Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1308404

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(Cl)c2nonc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1308404
Phase Preclinical
Structure Type MOL
InChI Key OBXCWWZWQQDMOY-UHFFFAOYSA-N
6
Targets
11
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)
0.43
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 -1.42

Activity Summary

EC50 7 meas. best 6.3
IC50 4 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.3 5.675 501.0 4
Protein RecA
CHEMBL1741171
 EC50 6.03 6.03 926.0 1
CHO
CHEMBL613853
 IC50 5.95 5.95 1130.0 1
Unchecked
CHEMBL612545
 EC50 5.58 5.48 2662.0 2
Toll-like receptor 9
CHEMBL5804
 IC50 5.43 5.43 3741.0 1
Beta Lactamase
CHEMBL1293246
 IC50 5.2 5.2 6375.0 1
Unchecked
CHEMBL612545
 IC50 4.57 4.57 26920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 501.0 nM 6.3 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Protein RecA EC50 = 926.0 nM 6.03 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
CHO IC50 = 1130.0 nM 5.95 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
BJ EC50 = 1917.0 nM 5.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2662.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Toll-like receptor 9 IC50 = 3741.0 nM 5.43 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
BJ EC50 = 3957.0 nM 5.4 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 4203.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 5297.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Beta Lactamase IC50 = 6375.0 nM 5.2 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Unchecked IC50 = 26920.0 nM 4.57 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -

Data from ChEMBL 36 via Core Engine