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Compound Detail

CHEMBL486133

LEPTOMYCIN B
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CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486133
Name LEPTOMYCIN B
Phase Preclinical
Structure Type MOL
InChI Key YACHGFWEQXFSBS-XYERBDPFSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
6.78
ALogP
5
HBA
2
HBD
100.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H48O6
MW 540.74
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.39

Activity Summary

IC50 8 meas. best 9.52
EC50 2 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.52 9.52 0.3 2
SiHa
CHEMBL612542
 IC50 9.52 9.52 0.3 2
SK-N-SH
CHEMBL614924
 IC50 9.52 9.52 0.3 2
Exportin-1
CHEMBL5661
 IC50 9.0 7.91 1.0 2
Unchecked
CHEMBL612545
 EC50 8.09 8.09 8.2 1
Influenza A virus
CHEMBL613740
 EC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SiHa IC50 = 0.3 nM 9.52 Antiproliferative activity against human SiHa cells assessed as inhibition of ce... 38105606
SiHa IC50 = 0.3 nM 9.52 Antiproliferative activity against human SiHa cells assessed as inhibition of ce... 38105606
HCT-116 IC50 = 0.3 nM 9.52 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38105606
HCT-116 IC50 = 0.3 nM 9.52 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38105606
SK-N-SH IC50 = 0.3 nM 9.52 Antiproliferative activity against human SK-N-SH cells assessed as inhibition of... 38105606
SK-N-SH IC50 = 0.3 nM 9.52 Antiproliferative activity against human SK-N-SH cells assessed as inhibition of... 38105606
Exportin-1 IC50 = 1.0 nM 9.0 Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells afte... 27996267
Unchecked EC50 = 8.22 nM 8.09 Inhibition of HIV1 Rev expressed in human HeLa cells co-expressing renilla lucif... 18625767
Exportin-1 IC50 = 151.0 nM 6.82 Inhibition of fluorescently labeled PKI phi(0)Leu NES binding to human CRM1 expr... 32585100
Influenza A virus EC50 = 180.0 nM 6.75 Antiviral activity against Influenza A virus (A/WSN/33) infected in MDCK cells a... 30753063

Literature References

PubMed DOI Target Context # Activities
30753063 10.1021/acs.jmedchem.8b01683 Influenza A virus 8
32585100 10.1021/acs.jmedchem.0c00143 Exportin-1 4
18835718 10.1016/j.bmc.2008.09.051 Unchecked 2
17643111 10.1038/nchembio.2007.18 COS-7 2
18625767 10.1128/aac.00274-08 Unchecked 2
30753063 10.1021/acs.jmedchem.8b01683 Unchecked 2
38105606 10.1021/acs.jmedchem.3c01867 SiHa 2
38105606 10.1021/acs.jmedchem.3c01867 HCT-116 2
38105606 10.1021/acs.jmedchem.3c01867 SK-N-SH 2
18835718 10.1016/j.bmc.2008.09.051 Exportin-1 1
16680159 10.1038/nchembio790 PC-3 1
27996267 10.1021/acs.jmedchem.6b00788 Exportin-1 1
30753063 10.1021/acs.jmedchem.8b01683 MDCK 1
32585100 10.1021/acs.jmedchem.0c00143 Unchecked 1
37804770 10.1016/j.ejmech.2023.115845 Exportin-1 1

Data from ChEMBL 36 via Core Engine