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Compound Detail

CHEMBL55076

MYRIOCIN
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CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55076
Name MYRIOCIN
Phase Preclinical
Structure Type MOL
InChI Key ZZIKIHCNFWXKDY-GNTQXERDSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.31
ALogP
6
HBA
5
HBD
141.1
PSA (Ų)
0.18
QED
0
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H39NO6
MW 401.54
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 1.68

Activity Summary

IC50 7 meas. best 9.89
EC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine palmitoyltransferase 2
CHEMBL1250344
 IC50 9.89 9.89 0.1 1
Unchecked
CHEMBL612545
 IC50 8.82 8.4833 1.5 3
Mus musculus
CHEMBL375
 IC50 8.52 8.31 3.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.52 8.52 3.0 1
Serine palmitoyltransferase 1
CHEMBL1250343
 EC50 7.3 7.3 49.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine palmitoyltransferase 2 IC50 = 0.13 nM 9.89 Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and pa... 29669694
Unchecked IC50 = 1.5 nM 8.82 Inhibition of SPT in human HCC4006 cells assessed as reduction in ceramide conte... 29669694
Mus musculus IC50 = 3.0 nM 8.52 Inhibition of mouse allogenic mixed leukocyte response (MLR) -
Unchecked IC50 = 3.0 nM 8.52 Immunosuppressive activity on mouse allogenic MLR in vitro 8893839
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Immunosuppressive activity in BALB/c/C57BL/6 mouse T cells assessed as inhibitio... 21456524
Unchecked IC50 = 7.8 nM 8.11 Growth inhibition of human PL21 cells after 5 days by cell-titer-glo luminescent... 29669694
Mus musculus IC50 = 8.0 nM 8.1 Effect on mouse allogenic mixed lymphocyte reaction (MLR) -
Serine palmitoyltransferase 1 EC50 = 49.5 nM 7.3 Inhibition of SPT1 in human MCF7 cells assessed as suppression of 14C-serine inc... 27213958

Literature References

PubMed DOI Target Context # Activities
18641634 10.1038/nchembio.103 Unchecked 18
- 10.1016/0960-894X(95)00126-E Rattus norvegicus 4
17804411 10.1074/jbc.m705856200 Aspergillus niger 4
18641634 10.1038/nchembio.103 RAC-alpha serine/threonine-protein kinase 4
29669694 10.1016/j.bmc.2018.04.008 Unchecked 3
8893839 10.1021/jm960391l Rattus norvegicus 3
- 10.6019/CHEMBL3301361 ADMET 2
21456524 10.1021/np2000528 Rattus norvegicus 2
16408072 10.1038/nchembio742 Hepatitis C virus 2
27213958 10.1021/acs.jmedchem.5b01851 Serine palmitoyltransferase 1 2
15679316 10.1021/np0497189 Colletotrichum fragariae 1
15679316 10.1021/np0497189 Colletotrichum gloeosporioides 1
15679316 10.1021/np0497189 Fusarium oxysporum 1
15679316 10.1021/np0497189 Escherichia coli 1
18641634 10.1038/nchembio.103 Squalene synthase 1
15679316 10.1021/np0497189 Bacillus subtilis 1
27213958 10.1021/acs.jmedchem.5b01851 Mus musculus 1
- 10.1016/0960-894X(95)00304-C Mus musculus 1
21456524 10.1021/np2000528 NON-PROTEIN TARGET 1
8893839 10.1021/jm960391l Unchecked 1

Data from ChEMBL 36 via Core Engine