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Compound Detail

CHEMBL4473839

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C[C@H]1CC[C@@H](O)[C@@]2(C)CCCC[C@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473839
Phase Preclinical
Structure Type MOL
InChI Key WSPUQWIFSUZMQU-QCNOEVLYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

198.3
MW (Da)
2.09
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H22O2
MW 198.31
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 2.63

Activity Summary

IC50 3 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 4.46 4.46 34550.0 1
SMMC-7721
CHEMBL613831
 IC50 4.38 4.38 41700.0 1
Caco-2
CHEMBL614058
 IC50 4.07 4.07 85500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 34550.0 nM 4.46 Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... 26933756
SMMC-7721 IC50 = 41700.0 nM 4.38 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 26933756
Caco-2 IC50 = 85500.0 nM 4.07 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