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Compound Detail

CHEMBL95683

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

Basic Information

ChEMBL ID CHEMBL95683
Phase Preclinical
Structure Type MOL
InChI Key OJDRVIHXHQXFSH-RZAIGCCYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
2.26
ALogP
8
HBA
1
HBD
100.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H18O8
MW 398.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.49

Activity Summary

EC50 1 meas. best 6.1
IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 6.1 6.1 800.0 1
H9
CHEMBL614806
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 800.0 nM 6.1 Evaluation for anti-HIV activity using T cell line (H9). -
H9 IC50 = 1700.0 nM 5.77 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
8709118 10.1021/jm960023h Mus musculus 1
8709118 10.1021/jm960023h ADMET 1
8709118 10.1021/jm960023h NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine