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Compound Detail

CHEMBL4777868

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CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777868
Phase Preclinical
Structure Type MOL
InChI Key YORRHQVVRUIWKP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
5.39
ALogP
4
HBA
2
HBD
50.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O2S2
MW 388.56
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 5.75 5.75 1800.0 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 = 1800.0 nM 5.75 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