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Compound Detail

CHEMBL227689

XYLOPINE
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COc1ccc2c(c1)C[C@@H]1NCCc3cc4c(c-2c31)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227689
Name XYLOPINE
Phase Preclinical
Structure Type MOL
InChI Key RFWCCZDSXIZJMF-AWEZNQCLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
2.83
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO3
MW 295.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 1.65

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 5.25 5.25 5690.0 1
B-cell
CHEMBL614701
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 5690.0 nM 5.25 Inhibition of ConA-induced BALB/c mouse T cell proliferation 17081761
B-cell IC50 = 8100.0 nM 5.09 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761

Literature References

PubMed DOI Target Context # Activities
17081761 10.1016/j.bmc.2006.10.034 T-cell 2
17081761 10.1016/j.bmc.2006.10.034 ADMET 1
17081761 10.1016/j.bmc.2006.10.034 B-cell 1
17081761 10.1016/j.bmc.2006.10.034 Unchecked 1

Data from ChEMBL 36 via Core Engine