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Compound Detail

CHEMBL441882

OXOCALYCININE
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COc1cc(O)c2c(c1)C(=O)c1nccc3cc4c(c-2c13)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441882
Name OXOCALYCININE
Phase Preclinical
Structure Type MOL
InChI Key COUOXHXNZGNBKD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
2.89
ALogP
6
HBA
1
HBD
77.9
PSA (Ų)
0.58
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 C18H11NO5
MW 321.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.49

Activity Summary

IC50 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell
CHEMBL614701
 IC50 6.25 6.25 560.0 1
T-cell
CHEMBL614309
 IC50 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell IC50 = 560.0 nM 6.25 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761
T-cell IC50 = 810.0 nM 6.09 Inhibition of ConA-induced BALB/c mouse T 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