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Compound Detail

CHEMBL299049

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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(OC)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299049
Phase Preclinical
Structure Type MOL
InChI Key QITFETZTNYARLF-QANPHIHVSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

636.9
MW (Da)
5.35
ALogP
9
HBA
3
HBD
123.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H60O9
MW 636.87
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 2.82

Activity Summary

IC50 5 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1
SMMC-7721
CHEMBL613831
 IC50 5.03 5.03 9420.0 1
Caco-2
CHEMBL614058
 IC50 4.99 4.99 10150.0 1
BGC-823
CHEMBL614526
 IC50 4.65 4.65 22400.0 1
NCI-H460
CHEMBL396
 IC50 4.57 4.57 26700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.0 nM 7.92 Inhibition of Nef protein-dependent MHC-1 HLA-A2 down modulation in human CD4 po... 38452116
SMMC-7721 IC50 = 9420.0 nM 5.03 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 26933756
Caco-2 IC50 = 10150.0 nM 4.99 Cytotoxicity against human Caco2 cells assessed as reduction in cell viability b... 26933756
BGC-823 IC50 = 22400.0 nM 4.65 Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... 26933756
NCI-H460 IC50 = 26700.0 nM 4.57 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 26933756

Literature References

PubMed DOI Target Context # Activities
38452116 10.1021/acs.jmedchem.3c01574 Unchecked 2
9599238 10.1021/jm9707838 V-type proton ATPase subunit S1 1
9599238 10.1021/jm9707838 V-type proton ATPase subunit B, brain isoform 1
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 Bacillus spizizenii 1
26933756 10.1021/acs.jnatprod.5b00827 Staphylococcus aureus 1
26933756 10.1021/acs.jnatprod.5b00827 Escherichia coli 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
38452116 10.1021/acs.jmedchem.3c01574 ADMET 1

Data from ChEMBL 36 via Core Engine