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Compound Detail

CHEMBL5270124

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CCNC(=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 CHEMBL5270124
Phase Preclinical
Structure Type MOL
InChI Key NOTWVBWWOUZZCV-PIXUNXBDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

495.8
MW (Da)
6.24
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H49NO3
MW 495.75
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.53

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.46 5.46 3430.0 1
PANC-1
CHEMBL614139
 IC50 5.38 5.38 4150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 3430.0 nM 5.46 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth inc... 36846362
PANC-1 IC50 = 4150.0 nM 5.38 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 1
36846362 10.1039/d2md00275b HT-29 1

Data from ChEMBL 36 via Core Engine