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Compound Detail

CHEMBL224744

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COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(OC)c(OC)cc42)C3=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224744
Phase Preclinical
Structure Type MOL
InChI Key DBPGJIUVRZHFCM-YWZLYKJASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.24
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO4
MW 341.41
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.12

Activity Summary

IC50 3 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell
CHEMBL614701
 IC50 5.4 5.4 3970.0 1
Aorta
CHEMBL613606
 IC50 4.54 4.54 28900.0 1
T-cell
CHEMBL614309
 IC50 4.41 4.41 39300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell IC50 = 3970.0 nM 5.4 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761
Aorta IC50 = 28900.0 nM 4.54 Vasorelaxation activity in Sprague-Dawley rat aortic assessed as inhibition of p... 18217715
T-cell IC50 = 39300.0 nM 4.41 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
18217715 10.1021/np070564h Aorta 1

Data from ChEMBL 36 via Core Engine