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Compound Detail

CHEMBL3403835

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C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2cccc(Cl)c2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403835
Phase Preclinical
Structure Type MOL
InChI Key SNCCUTVKNBUBRR-SECBINFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
2.73
ALogP
7
HBA
3
HBD
104.2
PSA (Ų)
0.45
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 C15H18ClFN4O3S2
MW 420.92
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.9 7.9 12.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-X-C chemokine receptor type 2 IC50 = 12.59 nM 7.9 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 C-X-C chemokine receptor type 2 1
25708618 10.1016/j.bmcl.2015.01.067 No relevant target 1

Data from ChEMBL 36 via Core Engine