Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL161068

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](C/C=C/CO)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 CHEMBL161068
Phase Preclinical
Structure Type MOL
InChI Key OZKOKDNKYGYQSO-ZCSGLSJUSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

834.1
MW (Da)
4.00
ALogP
13
HBA
4
HBD
198.6
PSA (Ų)
0.16
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 C45H71NO13
MW 834.06
Aromatic Rings 0
Heavy Atoms 59
NP-Likeness 1.57

Activity Summary

EC50 1 meas. best 6.67
IC50 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 EC50 6.67 6.67 212.0 1
T-cell
CHEMBL614309
 IC50 4.94 4.94 11400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell EC50 = 212.0 nM 6.67 Concentration required to reverse inhibition of T-cell proliferation, by measuri... -
T-cell IC50 = 11400.0 nM 4.94 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