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

CHEMBL4554036

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=C1NC(=S)S/C1=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554036
Phase Preclinical
Structure Type MOL
InChI Key BTRDSABWLMGZEK-WUXMJOGZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
4.65
ALogP
7
HBA
1
HBD
85.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8F3N3O3S3
MW 443.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.21

Activity Summary

EC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein S100-A4
CHEMBL2362976
 EC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein S100-A4 EC50 = 46000.0 nM 4.34 Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... -

Data from ChEMBL 36 via Core Engine