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Compound Detail

CHEMBL552194

17-METHOXYDIHYDROPSEURATA C
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COC[C@H]1[C@@H]2C(=O)C[C@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552194
Name 17-METHOXYDIHYDROPSEURATA C
Phase Preclinical
Structure Type MOL
InChI Key VGLJFHNDCOXSLD-XXKYNMLDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
1.31
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.59
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 C23H36O7
MW 424.53
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.94

Activity Summary

IC50 2 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.13 5.13 7420.0 1
NB-4
CHEMBL614188
 IC50 5.06 5.06 8740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 7420.0 nM 5.13 Cytotoxicity against human PC3 cells after 48 hrs by SRB method 19425589
NB-4 IC50 = 8740.0 nM 5.06 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