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Compound Detail

CHEMBL100378

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CCS[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100378
Phase Preclinical
Structure Type MOL
InChI Key ZDRROHWAEYFVIA-HJIBZVINSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.17
ALogP
8
HBA
0
HBD
72.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O7S
MW 458.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.94

Activity Summary

EC50 1 meas. best 6.8
IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 6.8 6.8 160.0 1
H9
CHEMBL614806
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 160.0 nM 6.8 Evaluation for anti-HIV activity using T cell line (H9). -
H9 IC50 = 320.0 nM 6.5 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