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Compound Detail

CHEMBL227479

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COc1cc2c(c(OC)c1)-c1c3c(cc4c1C(C2)NCC4)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227479
Phase Preclinical
Structure Type MOL
InChI Key RYQZFXDNXUJJOP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.84
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO4
MW 325.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.72

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell
CHEMBL614701
 IC50 5.77 5.77 1690.0 1
T-cell
CHEMBL614309
 IC50 5.61 5.61 2430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell IC50 = 1690.0 nM 5.77 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761
T-cell IC50 = 2430.0 nM 5.61 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