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Compound Detail

CHEMBL316950

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316950
Phase Preclinical
Structure Type MOL
InChI Key VLPHGXXQYKICOE-JZKJUIAGSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
4.84
ALogP
7
HBA
2
HBD
78.4
PSA (Ų)
0.54
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 C27H26FNO6
MW 479.50
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.53

Activity Summary

EC50 1 meas. best 6.92
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 6.92 6.92 120.0 1
H9
CHEMBL614806
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 120.0 nM 6.92 Evaluation for anti-HIV activity using T cell line (H9). -
H9 IC50 = 1500.0 nM 5.82 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
8295216 10.1021/jm00028a012 KB 1
8295216 10.1021/jm00028a012 DNA topoisomerase II 1
8295216 10.1021/jm00028a012 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine