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Compound Detail

CHEMBL4070629

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CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(CCF)CCOCC2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070629
Phase Preclinical
Structure Type MOL
InChI Key HTQXRBPNOUCUKT-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.0
MW (Da)
3.96
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26ClFN2O5S
MW 460.96
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.67

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-X-C chemokine receptor type 2
CHEMBL2434
 IC50 7.5 7.5 31.6 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 = 31.62 nM 7.5 Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombi... 29406702

Literature References

PubMed DOI Target Context # Activities
29406702 10.1021/acs.jmedchem.7b01854 MDCK-MDR1 2
29406702 10.1021/acs.jmedchem.7b01854 C-X-C chemokine receptor type 2 2
29406702 10.1021/acs.jmedchem.7b01854 No relevant target 1

Data from ChEMBL 36 via Core Engine