Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4445177

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)CC[C@H](C)[C@@H](C(C)C)O2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445177
Phase Preclinical
Structure Type MOL
InChI Key XZEPAUSOMAAQDS-QHSLKWAJSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

606.8
MW (Da)
5.72
ALogP
8
HBA
3
HBD
114.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H58O8
MW 606.84
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.71

Activity Summary

IC50 4 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 4.99 4.99 10140.0 1
BGC-823
CHEMBL614526
 IC50 4.93 4.93 11820.0 1
NCI-H460
CHEMBL396
 IC50 4.36 4.36 44100.0 1
Caco-2
CHEMBL614058
 IC50 4.33 4.33 46250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 10140.0 nM 4.99 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 26933756
BGC-823 IC50 = 11820.0 nM 4.93 Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... 26933756
NCI-H460 IC50 = 44100.0 nM 4.36 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 26933756
Caco-2 IC50 = 46250.0 nM 4.33 Cytotoxicity against human Caco2 cells assessed as reduction in cell viability b... 26933756

Literature References

PubMed DOI Target Context # Activities
26933756 10.1021/acs.jnatprod.5b00827 BGC-823 1
26933756 10.1021/acs.jnatprod.5b00827 Caco-2 1
26933756 10.1021/acs.jnatprod.5b00827 NCI-H460 1
26933756 10.1021/acs.jnatprod.5b00827 SMMC-7721 1
26933756 10.1021/acs.jnatprod.5b00827 Candida albicans 1
26933756 10.1021/acs.jnatprod.5b00827 Candida parapsilosis 1
26933756 10.1021/acs.jnatprod.5b00827 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine