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Compound Detail

CHEMBL227965

CORYTUBERINE
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COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227965
Name CORYTUBERINE
Phase Preclinical
Structure Type MOL
InChI Key WHFUDAOCYRYAKQ-LBPRGKRZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.87
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.89
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 C19H21NO4
MW 327.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.45

Activity Summary

IC50 2 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell
CHEMBL614701
 IC50 4.67 4.67 21300.0 1
T-cell
CHEMBL614309
 IC50 4.63 4.63 23200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell IC50 = 21300.0 nM 4.67 Inhibition of LPS-induced BALB/c mouse B cell proliferation 17081761
T-cell IC50 = 23200.0 nM 4.63 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
20097066 10.1016/j.bmcl.2010.01.007 Cyclin-dependent kinase 2 1
29103873 10.1016/j.bmc.2017.10.027 HepG2 1
29103873 10.1016/j.bmc.2017.10.027 HeLa 1
29103873 10.1016/j.bmc.2017.10.027 MGC-803 1

Data from ChEMBL 36 via Core Engine