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Compound Detail

CHEMBL99232

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(N)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99232
Phase Preclinical
Structure Type MOL
InChI Key PENKJPXZIZRPSK-WUMIZFIASA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
1.56
ALogP
8
HBA
3
HBD
126.3
PSA (Ų)
0.53
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 C20H20N2O6
MW 384.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.60

Activity Summary

EC50 1 meas. best 5.77
IC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 5.77 5.77 1700.0 1
H9
CHEMBL614806
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 1700.0 nM 5.77 Evaluation for anti-HIV activity using T cell line (H9). -
H9 IC50 = 6600.0 nM 5.18 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