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Compound Detail

CHEMBL516554

MYROCIN A
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C=C[C@@]1(C)C=C2C(=O)C(O)=C3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516554
Name MYROCIN A
Phase Preclinical
Structure Type MOL
InChI Key XKJPVKHJPNQLKG-KPHJKFSFSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.09
ALogP
5
HBA
3
HBD
111.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 2.99

Activity Summary

IC50 7 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L5178Y
CHEMBL614720
 IC50 5.56 5.56 2740.0 1
HUVEC
CHEMBL613979
 IC50 5.43 5.195 3700.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.04 5.04 9200.0 1
A2780
CHEMBL614004
 IC50 4.55 4.55 28200.0 1
K562
CHEMBL385
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L5178Y IC50 = 2740.0 nM 5.56 Antiproliferative activity against mouse L5178Y cells after 24 hrs by MTT assay 21741249
HUVEC IC50 = 3700.0 nM 5.43 Inhibition of VEGF-A induced HUVEC cell sprouting after 24 hrs by angiogenesis a... 21741249
NON-PROTEIN TARGET IC50 = 9200.0 nM 5.04 Antiangiogenesis activity in HUAEC assessed as inhibition of VEGF-induced cell p... 21718054
HUVEC IC50 = 11000.0 nM 4.96 Antiangiogenesis activity in HUVEC assessed as inhibition of VEGF-induced cell p... 21718054
A2780 IC50 = 28200.0 nM 4.55 Antiproliferative activity against human A2780 cells after 24 hrs by MTT assay 21741249
K562 IC50 = 42000.0 nM 4.38 Antiproliferative activity against human K562 cells after 24 hrs by MTT assay 21741249

Literature References

PubMed DOI Target Context # Activities
21741249 10.1016/j.bmc.2011.06.013 A2780 2
21741249 10.1016/j.bmc.2011.06.013 K562 1
21718054 10.1021/np200108h NON-PROTEIN TARGET 1
21741249 10.1016/j.bmc.2011.06.013 Dual specificity mitogen-activated protein kinase kinase 1 1
21741249 10.1016/j.bmc.2011.06.013 Insulin-like growth factor 1 receptor 1
21741249 10.1016/j.bmc.2011.06.013 Focal adhesion kinase 1 1
21741249 10.1016/j.bmc.2011.06.013 Tyrosine-protein kinase receptor UFO 1
21741249 10.1016/j.bmc.2011.06.013 Aurora kinase B 1
21741249 10.1016/j.bmc.2011.06.013 NUAK family SNF1-like kinase 1 1
21741249 10.1016/j.bmc.2011.06.013 ALK tyrosine kinase receptor 1
21741249 10.1016/j.bmc.2011.06.013 RAC-alpha serine/threonine-protein kinase 1
15217297 10.1021/np034061x Priestia megaterium 1
21741249 10.1016/j.bmc.2011.06.013 L5178Y 1
15217297 10.1021/np034061x MCF7 1
15217297 10.1021/np034061x HepG2 1
15217297 10.1021/np034061x NON-PROTEIN TARGET 1
15217297 10.1021/np034061x [Chlorella] fusca 1
15217297 10.1021/np034061x Mycotypha microspora 1
15217297 10.1021/np034061x Aspergillus pseudoglaucus 1
15217297 10.1021/np034061x Microbotryum violaceum 1

Data from ChEMBL 36 via Core Engine