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Compound Detail

CHEMBL99324

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COc1cc2c(cc1OC)[C@@H](Nc1ccc(F)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99324
Phase Preclinical
Structure Type MOL
InChI Key HZUKZDZKIJGDAH-ULBKPHCJSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
4.96
ALogP
8
HBA
1
HBD
84.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30FNO7
MW 523.56
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.75

Activity Summary

IC50 2 meas. best 5.12
EC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 5.66 5.66 2200.0 1
ADMET
CHEMBL612558
 IC50 5.12 5.12 7600.0 1
H9
CHEMBL614806
 IC50 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 2200.0 nM 5.66 Evaluation for anti-HIV activity using T cell line (H9). -
ADMET IC50 = 7600.0 nM 5.12 Concentration required for 50% reduction in KB cell number after 3-day incubatio... 1312601
H9 IC50 = 9700.0 nM 5.01 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
1312601 10.1021/jm00083a010 ADMET 1
1312601 10.1021/jm00083a010 DNA topoisomerase II 1
1312601 10.1021/jm00083a010 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine