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Compound Detail

CHEMBL4782371

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COc1cccc(NC(=S)Nc2sc3c(c2C(=O)OC(C)(C)C)C(C)CCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782371
Phase Preclinical
Structure Type MOL
InChI Key AUTFNZHPPVDHIE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
5.96
ALogP
5
HBA
2
HBD
59.6
PSA (Ų)
0.46
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 C22H28N2O3S2
MW 432.61
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 5.57 5.57 2700.0 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 = 2700.0 nM 5.57 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