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Compound Detail

CHEMBL5270101

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C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270101
Phase Preclinical
Structure Type MOL
InChI Key PSRYMLHLFPUOCN-RPKFGNOVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

528.8
MW (Da)
5.82
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H52O5
MW 528.77
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.03

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.89 4.89 12830.0 1
PANC-1
CHEMBL614139
 IC50 4.72 4.72 18950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 12830.0 nM 4.89 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth inc... 36846362
PANC-1 IC50 = 18950.0 nM 4.72 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... 36846362

Literature References

PubMed DOI Target Context # Activities
36846362 10.1039/d2md00275b PANC-1 2
36846362 10.1039/d2md00275b HT-29 2

Data from ChEMBL 36 via Core Engine