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Compound Detail

CHEMBL4755916

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COC(=O)[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)[C@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755916
Phase Preclinical
Structure Type MOL
InChI Key KWKRAZXMOCFDLV-LFUMKSLISA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
1.69
ALogP
8
HBA
3
HBD
131.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29NO8
MW 435.47
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.27

Activity Summary

EC50 2 meas. best 5.05
IC50 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.05 5.05 9000.0 1
Jurkat
CHEMBL397
 EC50 4.85 4.85 14000.0 1
Unchecked
CHEMBL612545
 IC50 4.16 4.16 69000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 9000.0 nM 5.05 Immunosuppression-mediated antiproliferative activity against anti-CD3/anti-CD28... 32007665
Jurkat EC50 = 14000.0 nM 4.85 Immunosuppression-mediated antiproliferative activity against human Jurkat T cel... 32007665
Unchecked IC50 = 69000.0 nM 4.16 Immunosuppression-mediated cytotoxicity against anti-CD3/anti-CD28-stimulated hu... 32007665

Literature References

PubMed DOI Target Context # Activities
32007665 10.1016/j.ejmech.2020.112091 Unchecked 5
32007665 10.1016/j.ejmech.2020.112091 Jurkat 2

Data from ChEMBL 36 via Core Engine