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

CHEMBL1574219

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
CCCn1c(CC)nc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1574219
Phase Preclinical
Structure Type MOL
InChI Key OOPQTTHZIVMBFO-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.60
ALogP
6
HBA
0
HBD
95.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17N3O4S
MW 323.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.70

Activity Summary

IC50 7 meas. best 6.0
EC50 2 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.2833 996.0 3
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.57 5.225 2720.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.23 5.23 5896.0 1
Unchecked
CHEMBL612545
 EC50 5.23 5.22 5851.0 2
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.18 5.18 6660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 996.0 nM 6.0 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 2720.0 nM 5.57 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 5851.0 nM 5.23 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Tyrosine-protein kinase JAK2 IC50 = 5896.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
Unchecked EC50 = 6090.0 nM 5.21 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 6660.0 nM 5.18 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 7800.0 nM 5.11 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 13100.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 18180.0 nM 4.74 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine