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Compound Detail

CHEMBL563681

GLAUCOCALYXIN B
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C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563681
Name GLAUCOCALYXIN B
Phase Preclinical
Structure Type MOL
InChI Key LSUXOKVMORWDLT-KEXKRWMXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
2.85
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.56
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 C22H30O5
MW 374.48
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 3.56

Activity Summary

IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.21 5.21 6220.0 1
NB-4
CHEMBL614188
 IC50 5.11 5.11 7860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 6220.0 nM 5.21 Cytotoxicity against human A549 cells after 48 hrs by SRB method 19425589
NB-4 IC50 = 7860.0 nM 5.11 Cytotoxicity against human NB4 cells after 48 hrs by SRB method 19425589

Literature References

PubMed DOI Target Context # Activities
19425589 10.1021/np9000366 NB-4 1
19425589 10.1021/np9000366 A549 1
19425589 10.1021/np9000366 SH-SY5Y 1
19425589 10.1021/np9000366 PC-3 1
19425589 10.1021/np9000366 MCF7 1

Data from ChEMBL 36 via Core Engine