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Compound Detail

CHEMBL7242

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CCCc1cc(=O)oc2c(C(=O)[C@H](C)[C@H](C)O)c(O)c3c(c12)OC(C)(C)C=C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7242
Phase Preclinical
Structure Type MOL
InChI Key FCGLJCISYSOAJQ-NEPJUHHUSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.83
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O6
MW 386.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 2.31

Activity Summary

EC50 1 meas. best 5.21
IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 5.21 5.21 6200.0 1
CEM-SS
CHEMBL614548
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 6200.0 nM 5.21 Concentration required to protect CEM-SS cells from HIV-1 mediated cytopathicity... 9083491
CEM-SS IC50 = 24000.0 nM 4.62 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
9083491 10.1021/jm960355m ADMET 1

Data from ChEMBL 36 via Core Engine