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Compound Detail

CHEMBL162354

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CCCCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162354
Phase Preclinical
Structure Type MOL
InChI Key WTMGFEPOGKDTRO-NPSCYKEISA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

834.1
MW (Da)
5.64
ALogP
12
HBA
3
HBD
178.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H75NO12
MW 834.10
Aromatic Rings 0
Heavy Atoms 59
NP-Likeness 1.39

Activity Summary

EC50 1 meas. best 5.45
IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 EC50 5.45 5.45 3522.0 1
T-cell
CHEMBL614309
 IC50 5.37 5.37 4248.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell EC50 = 3522.0 nM 5.45 Concentration required to reverse inhibition of T-cell proliferation, by measuri... -
T-cell IC50 = 4248.0 nM 5.37 Agonistic activity in a murine splenic T-cell proliferation assay was calculated... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81248-8 T-cell 2

Data from ChEMBL 36 via Core Engine