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Compound Detail

CHEMBL3403837

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C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCCOc2cccc(F)c2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403837
Phase Preclinical
Structure Type MOL
InChI Key MICADBIDLVCIHU-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
2.09
ALogP
8
HBA
3
HBD
113.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20F2N4O4S2
MW 434.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 6.2 6.2 631.0 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 = 630.96 nM 6.2 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