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Compound Detail

CHEMBL270446

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Cc1nc2c(N[C@H](C)CO)nc(SCc3cccc(F)c3F)nc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270446
Phase Preclinical
Structure Type MOL
InChI Key IQXMSKNDTHUFOZ-MRVPVSSYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.02
ALogP
6
HBA
3
HBD
86.7
PSA (Ų)
0.46
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 C16H17F2N5OS
MW 365.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.73

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 6.2 630.0 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 = 630.0 nM 6.2 Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells... 18240390

Literature References

PubMed DOI Target Context # Activities
18240390 10.1016/j.bmcl.2007.11.039 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine