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Compound Detail

CHEMBL5405302

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CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCC[C@H](O)CCCC3=C[C@H](C)OC3=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405302
Phase Preclinical
Structure Type MOL
InChI Key QUGFUBNTTOOGMC-UXQNAKQRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

622.9
MW (Da)
7.86
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H66O7
MW 622.93
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.80

Activity Summary

IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.0 5.0 10000.0 1
CWR22R
CHEMBL612657
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 10000.0 nM 5.0 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 38237151
CWR22R IC50 = 12500.0 nM 4.9 Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability m... 38237151

Literature References

PubMed DOI Target Context # Activities
38237151 10.1021/acs.jnatprod.3c00838 HCT-116 1
38237151 10.1021/acs.jnatprod.3c00838 CWR22R 1

Data from ChEMBL 36 via Core Engine