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Compound Detail

CHEMBL265767

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C=C(CO[C@@H]1CC[C@@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@H]3C)C[C@H]1OC)c1ccccc1

Basic Information

ChEMBL ID CHEMBL265767
Phase Preclinical
Structure Type MOL
InChI Key FTNHGFCIFBZJKE-IUKVDJJTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

908.2
MW (Da)
7.21
ALogP
12
HBA
2
HBD
167.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H77NO12
MW 908.18
Aromatic Rings 1
Heavy Atoms 65
NP-Likeness 1.18

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 1.0 nM 9.0 In vitro immunosuppressive activity in murine splenic T cells 10450986

Literature References

PubMed DOI Target Context # Activities
10450986 10.1016/s0960-894x(99)00335-2 Mus musculus 1

Data from ChEMBL 36 via Core Engine