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Compound Detail

CHEMBL349585

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CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](C/C=C/C=O)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349585
Phase Preclinical
Structure Type MOL
InChI Key LXTQDHGOTBCMJZ-ZCSGLSJUSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

832.0
MW (Da)
4.21
ALogP
13
HBA
3
HBD
195.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H69NO13
MW 832.04
Aromatic Rings 0
Heavy Atoms 59
NP-Likeness 1.60

Activity Summary

EC50 1 meas. best 7.47
IC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 EC50 7.47 7.47 34.1 1
T-cell
CHEMBL614309
 IC50 5.93 5.93 1182.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell EC50 = 34.1 nM 7.47 Concentration required to reverse inhibition of T-cell proliferation, by measuri... -
T-cell IC50 = 1182.0 nM 5.93 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