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Compound Detail

CHEMBL4762597

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CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@H](C)N2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762597
Phase Preclinical
Structure Type MOL
InChI Key MBRIZVKVPRBXJV-ZETCQYMHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.8
MW (Da)
1.51
ALogP
6
HBA
3
HBD
107.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16ClN3O4S
MW 345.81
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 5.51 5.51 3100.0 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 = 3100.0 nM 5.51 Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co... 34055234

Literature References

PubMed DOI Target Context # Activities
34055234 10.1021/acsmedchemlett.1c00113 C-X-C chemokine receptor type 2 1
34055234 10.1021/acsmedchemlett.1c00113 C-X-C chemokine receptor type 1 1
34055234 10.1021/acsmedchemlett.1c00113 Unchecked 1

Data from ChEMBL 36 via Core Engine