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Compound Detail

CHEMBL437013

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CC(C)Nc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437013
Phase Preclinical
Structure Type MOL
InChI Key PVBCUDZVTSPYDM-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.27
ALogP
8
HBA
3
HBD
83.0
PSA (Ų)
0.37
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 C18H21F2N5OS2
MW 425.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.72

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 31.6 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 = 31.62 nM 7.5 Displacement of [125I]IL8 from human CXCR2 expressed in HEK 293 by SPA 17382543

Literature References

PubMed DOI Target Context # Activities
17382543 10.1016/j.bmcl.2007.02.080 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine