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Compound Detail

CHEMBL4800160

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CC1CCCc2sc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)c(C(=O)OC(C)(C)C)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800160
Phase Preclinical
Structure Type MOL
InChI Key VZQKZXGICDXWRL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
6.85
ALogP
5
HBA
2
HBD
59.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F3N2O3S2
MW 486.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 4.97 4.97 10600.0 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 = 10600.0 nM 4.97 Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfec... 32829163

Literature References

PubMed DOI Target Context # Activities
32829163 10.1016/j.ejmech.2020.112387 C-X-C chemokine receptor type 2 1
32829163 10.1016/j.ejmech.2020.112387 C-X-C chemokine receptor type 4 1
32829163 10.1016/j.ejmech.2020.112387 Unchecked 1

Data from ChEMBL 36 via Core Engine