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Compound Detail

CHEMBL4538700

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

Basic Information

ChEMBL ID CHEMBL4538700
Phase Preclinical
Structure Type MOL
InChI Key TVBXZYIQQHPCFC-KQSJRHEJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
1.06
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.56
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 C12H22O3
MW 214.31
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 2.89

Activity Summary

IC50 2 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 IC50 4.37 4.37 42500.0 1
BGC-823
CHEMBL614526
 IC50 4.33 4.33 47190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 IC50 = 42500.0 nM 4.37 Cytotoxicity against human Caco2 cells assessed as reduction in cell viability b... 26933756
BGC-823 IC50 = 47190.0 nM 4.33 Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... 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