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Compound Detail

CHEMBL7453

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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)CC3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7453
Phase Preclinical
Structure Type MOL
InChI Key DXLOSPHNYYRNBG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.52
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O5
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.08

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 11000.0 nM 4.96 Antiviral activity against HIV-1 determined by concentration which resulted in c... 9083491

Literature References

PubMed DOI Target Context # Activities
9083491 10.1021/jm960355m CEM-SS 2

Data from ChEMBL 36 via Core Engine