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

CHEMBL1610725

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
COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN4CCCCC4)c32)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1610725
Phase Preclinical
Structure Type MOL
InChI Key JEBJJTQGDRPFNX-UHFFFAOYSA-N
Parent Compound CHEMBL1626486
Active Moiety CHEMBL1626486
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.55
ALogP
6
HBA
1
HBD
80.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClN3O4
MW 431.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 5.68
EC50 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.68 5.65 2102.5 2
HEK293
CHEMBL614818
 EC50 5.56 5.56 2769.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 2102.5 nM 5.68 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 2393.0 nM 5.62 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 2769.0 nM 5.56 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine