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Compound Detail

CHEMBL483119

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

Basic Information

ChEMBL ID CHEMBL483119
Name PSEURATA C
Phase Preclinical
Structure Type MOL
InChI Key VXFWYBMANDCLHW-KKLUHXGFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
1.82
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.52
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 C22H30O6
MW 390.48
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.23

Activity Summary

IC50 3 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 5.68 5.68 2080.0 1
RAW264.7
CHEMBL612557
 IC50 5.27 5.27 5400.0 1
A549
CHEMBL392
 IC50 5.12 5.12 7620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 2080.0 nM 5.68 Cytotoxicity against human NB4 cells after 48 hrs by SRB method 19425589
RAW264.7 IC50 = 5400.0 nM 5.27 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 18491868
A549 IC50 = 7620.0 nM 5.12 Cytotoxicity against human A549 cells after 48 hrs by SRB method 19425589

Literature References

PubMed DOI Target Context # Activities
18491868 10.1021/np0705965 RAW264.7 1
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