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Compound Detail

CHEMBL550304

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

Basic Information

ChEMBL ID CHEMBL550304
Name 12-O-ACETYLPSEURATA B
Phase Preclinical
Structure Type MOL
InChI Key ZQERZRVPBSVQTR-XTZNAQLUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
1.61
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.46
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 C22H32O6
MW 392.49
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.31

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 5.09 5.09 8120.0 1
NB-4
CHEMBL614188
 IC50 5.08 5.08 8320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 8120.0 nM 5.09 Cytotoxicity against human SH-SY5Y cells after 48 hrs by SRB method 19425589
NB-4 IC50 = 8320.0 nM 5.08 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