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

CHEMBL3403840

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
C[C@H](CO)Nc1cc(NS(=O)(=O)C(F)(F)F)nc(SCc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403840
Phase Preclinical
Structure Type MOL
InChI Key DDYGLTFAMPZEHW-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
2.82
ALogP
7
HBA
3
HBD
104.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17F3N4O3S2
MW 422.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 8.0 8.0 10.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.001 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 10.0 nM 8.0 Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HE... 25708618

Literature References

PubMed DOI Target Context # Activities
25708618 10.1016/j.bmcl.2015.01.067 No relevant target 3
25708618 10.1016/j.bmcl.2015.01.067 C-X-C chemokine receptor type 2 1
25708618 10.1016/j.bmcl.2015.01.067 Plasma 1

Data from ChEMBL 36 via Core Engine