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Compound Detail

CHEMBL5276598

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(C=O)=C[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276598
Phase Preclinical
Structure Type MOL
InChI Key DWNMBGSVHVNIJI-JEUFOEEHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
6.19
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H44O4
MW 468.68
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.14

Activity Summary

IC50 2 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PANC-1
CHEMBL614139
 IC50 5.28 5.28 5270.0 1
HT-29
CHEMBL384
 IC50 5.24 5.24 5730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PANC-1 IC50 = 5270.0 nM 5.28 Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... 36846362
HT-29 IC50 = 5730.0 nM 5.24 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