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Compound Detail

CHEMBL5083131

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O=C(Nc1ccc2c(c1O)S(=O)(=O)CCC2)Nc1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083131
Phase Preclinical
Structure Type MOL
InChI Key WQFVLYSTYBJMHT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.3
MW (Da)
4.06
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14Cl2N2O4S
MW 401.27
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 6.68 6.68 210.0 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 = 210.0 nM 6.68 Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibit... 34676759

Literature References

PubMed DOI Target Context # Activities
34676759 10.1021/acs.jmedchem.1c01219 C-X-C chemokine receptor type 2 1

Data from ChEMBL 36 via Core Engine