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

CHEMBL1595015

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=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1595015
Phase Preclinical
Structure Type MOL
InChI Key VKPMTGRKRHPLGR-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

319.3
MW (Da)
2.94
ALogP
5
HBA
0
HBD
93.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9N3O4
MW 319.28
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.45

Activity Summary

IC50 6 meas. best 6.12
EC50 3 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.12 6.12 750.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.64 5.64 2285.0 1
Unchecked
CHEMBL612545
 EC50 5.62 5.5 2383.0 2
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7338.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.0 5.0 10000.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.0 5.0 10000.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 4.89 4.89 12754.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.62 4.62 24200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 4 IC50 = 750.0 nM 6.12 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Sphingosine 1-phosphate receptor 1 IC50 = 2285.0 nM 5.64 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -
Unchecked EC50 = 2383.0 nM 5.62 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 4169.0 nM 5.38 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 7338.0 nM 5.13 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
X-box-binding protein 1 IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Heat shock factor protein 1 EC50 = 12754.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
C-C chemokine receptor type 6 IC50 = 24200.0 nM 4.62 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -

Data from ChEMBL 36 via Core Engine