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Compound Detail

CHEMBL99544

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99544
Phase Preclinical
Structure Type MOL
InChI Key IHTDCYVOYAJJIS-QNMIOERPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
4.67
ALogP
8
HBA
1
HBD
84.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26FNO7
MW 507.51
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.83

Activity Summary

EC50 1 meas. best 6.35
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 6.35 6.35 450.0 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 = 450.0 nM 6.35 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

Data from ChEMBL 36 via Core Engine