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Compound Detail

CHEMBL462675

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C/C=C(\C)C(=O)c1c(OC)cc(OC)c2c(CCC)cc(=O)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462675
Phase Preclinical
Structure Type MOL
InChI Key HJTTYQGWKFPWJE-YRNVUSSQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.91
ALogP
5
HBA
0
HBD
65.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H22O5
MW 330.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.16

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 IC50 = 1000.0 nM 6.0 Cytotoxicity against human H9 cells 8792623

Literature References

PubMed DOI Target Context # Activities
8792623 10.1021/np9603784 Human immunodeficiency virus 1 1
8792623 10.1021/np9603784 H9 1

Data from ChEMBL 36 via Core Engine