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Compound Detail

CHEMBL4299247

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NCC1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4299247
Phase Preclinical
Structure Type MOL
InChI Key PGBHMTALBVVCIT-XOOGOISSSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

614.6
MW (Da)
-8.90
ALogP
19
HBA
13
HBD
353.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H46N6O13
MW 614.65
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 1.11

Activity Summary

Kd 6 meas. best 5.24
IC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Internal ribosome entry site (IRES)
CHEMBL612412
 Kd 5.24 5.0233 5700.0 6
Unchecked
CHEMBL612545
 IC50 4.12 4.09 76000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Internal ribosome entry site (IRES) Kd = 5700.0 nM 5.24 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 5 degC aft... 28274634
Internal ribosome entry site (IRES) Kd = 6100.0 nM 5.21 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 10 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 6500.0 nM 5.19 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 15 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 8500.0 nM 5.07 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 20 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 15600.0 nM 4.81 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 30 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 24100.0 nM 4.62 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 36 degC af... 28274634
Unchecked IC50 = 76000.0 nM 4.12 Displacement of F-NEO from human rRNA A-site by fluorescence assay 26811742
Unchecked IC50 = 87000.0 nM 4.06 Displacement of F-NEO from Escherichia coli rRNA A-site by fluorescence assay 26811742

Literature References

PubMed DOI Target Context # Activities
28274634 10.1016/j.bmcl.2017.02.061 Internal ribosome entry site (IRES) 9
- 10.1039/C5MD00429B Escherichia coli 5
- 10.1039/C5MD00429B Staphylococcus aureus 4
26811742 10.1039/c5md00427f Unchecked 3
- 10.1039/C5MD00429B Pseudomonas aeruginosa 3
26684850 10.1016/j.bmcl.2015.11.095 Escherichia coli 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
28129992 10.1016/j.bmc.2016.11.003 Unchecked 2
- 10.1039/C5MD00429B Acinetobacter baumannii 2
26684850 10.1016/j.bmcl.2015.11.095 Staphylococcus aureus 2
- 10.1039/C5MD00429B Enterobacter cloacae 1
26811742 10.1039/c5md00427f Staphylococcus aureus 1
26811742 10.1039/c5md00427f Staphylococcus epidermidis 1
26811742 10.1039/c5md00427f Bacillus cereus 1
- 10.1039/C5MD00429B Klebsiella pneumoniae 1
26684850 10.1016/j.bmcl.2015.11.095 Enterococcus faecalis 1
26684850 10.1016/j.bmcl.2015.11.095 Proteus vulgaris 1
23956101 10.1093/toxsci/kft176 Bile salt export pump 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 2 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 3 1

Data from ChEMBL 36 via Core Engine