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Compound Detail

CHEMBL317349

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COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317349
Phase Preclinical
Structure Type MOL
InChI Key LAOYXEVHXSQMQD-JECHBYEQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
1.95
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.60
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 C20H16O8
MW 384.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.79

Activity Summary

EC50 1 meas. best 5.52
IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 5.52 5.52 3000.0 1
H9
CHEMBL614806
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 3000.0 nM 5.52 The compound was evaluated for anti-HIV activity using T cell line (H9); No supp... -
H9 IC50 = 9000.0 nM 5.05 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