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Compound Detail

CHEMBL57680

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O=C(O)c1cccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(F)cc3)c[n+]2[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57680
Phase Preclinical
Structure Type MOL
InChI Key AFLYDJQMACMKQP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
2.24
ALogP
5
HBA
2
HBD
127.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13FN2O6S
MW 416.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.5 7.5 32.0 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 = 32.0 nM 7.5 Evaluated using an SPA assay with recombinant human [125I]IL-8 and membranes pre... 11459668

Literature References

PubMed DOI Target Context # Activities
11459668 10.1016/s0960-894x(01)00326-2 Homo sapiens 1
11459668 10.1016/s0960-894x(01)00326-2 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine