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Compound Detail

CHEMBL5285544

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

Basic Information

ChEMBL ID CHEMBL5285544
Phase Preclinical
Structure Type MOL
InChI Key BSHRKLRXKTWCNO-DBIVOMJMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.7
MW (Da)
5.85
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H47NO3
MW 481.72
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.70

Activity Summary

IC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.62 5.62 2380.0 1
HT-29
CHEMBL384
 IC50 5.13 5.13 7410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 2380.0 nM 5.62 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... 36846362
HT-29 IC50 = 7410.0 nM 5.13 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth inc... 36846362

Literature References

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

Data from ChEMBL 36 via Core Engine