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Compound Detail

CHEMBL5270448

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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(N)=O)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270448
Phase Preclinical
Structure Type MOL
InChI Key HGLUGDQXVPFFEM-GWPBQVAGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

613.8
MW (Da)
6.29
ALogP
7
HBA
1
HBD
122.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H55NO7
MW 613.84
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 2.62

Activity Summary

IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.44 5.44 3630.0 1
HT-29
CHEMBL384
 IC50 4.71 4.71 19260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 3630.0 nM 5.44 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... 36846362
HT-29 IC50 = 19260.0 nM 4.71 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