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Compound Detail

CHEMBL1790769

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](C3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1790769
Phase Preclinical
Structure Type MOL
InChI Key LEFRJWKVNPDBND-LVPCHVMUSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

572.6
MW (Da)
1.41
ALogP
12
HBA
3
HBD
151.6
PSA (Ų)
0.45
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32O12
MW 572.56
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 1.53

Activity Summary

EC50 1 meas. best 7.52
IC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 7.52 7.52 30.0 1
H9
CHEMBL614806
 IC50 5.9 5.9 1270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 30.0 nM 7.52 Evaluation for anti-HIV activity using T cell line (H9). -
H9 IC50 = 1270.0 nM 5.9 Cytotoxicity against H9 cell line -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10108-1 H9 2
- 10.1016/S0960-894X(97)10108-1 ADMET 1

Data from ChEMBL 36 via Core Engine