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Compound Detail

CHEMBL5283040

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COC(=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 CHEMBL5283040
Phase Preclinical
Structure Type MOL
InChI Key PQQIABJSQBQEFM-USOYLUNWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
5.27
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H50O5
MW 502.74
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.22

Activity Summary

IC50 2 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.78 4.78 16730.0 1
PANC-1
CHEMBL614139
 IC50 4.71 4.71 19650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 16730.0 nM 4.78 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth inc... 36846362
PANC-1 IC50 = 19650.0 nM 4.71 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