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Compound Detail

CHEMBL5287504

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

Basic Information

ChEMBL ID CHEMBL5287504
Phase Preclinical
Structure Type MOL
InChI Key GYAJDVZVQONZRG-QQWJLXILSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

627.9
MW (Da)
6.55
ALogP
7
HBA
1
HBD
108.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H57NO7
MW 627.86
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 2.52

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 6.03 6.03 930.0 1
HT-29
CHEMBL384
 IC50 4.78 4.78 16530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 930.0 nM 6.03 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... 36846362
HT-29 IC50 = 16530.0 nM 4.78 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 2
36846362 10.1039/d2md00275b HT-29 1

Data from ChEMBL 36 via Core Engine