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Compound Detail

CHEMBL449392

CORILAGIN
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O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449392
Name CORILAGIN
Phase Preclinical
Structure Type MOL
InChI Key TUSDEZXZIZRFGC-XIGLUPEJSA-N
13
Targets
27
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

634.5
MW (Da)
-0.30
ALogP
18
HBA
11
HBD
310.7
PSA (Ų)
0.10
QED
3
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 C27H22O18
MW 634.46
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 1.58

Activity Summary

IC50 22 meas. best 6.4
EC50 3 meas. best 6.89
Kd 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV-2
CHEMBL4303835
 EC50 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 Kd 6.89 6.64 130.0 2
Unchecked
CHEMBL612545
 IC50 6.4 5.906 398.5 5
DNA repair protein RAD52 homolog
CHEMBL2362978
 IC50 6.3 6.06 500.0 2
No relevant target
CHEMBL2362975
 IC50 6.0 5.0275 1000.0 4
MUS81-ECE1
CHEMBL5465380
 IC50 5.89 5.89 1290.0 1
Squalene monooxygenase
CHEMBL4241
 IC50 5.4 5.4 4000.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.87 4.87 13590.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.82 4.82 15000.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.82 4.82 15000.0 1
Protein kinase C (PKC)
CHEMBL2093867
 IC50 4.7 4.7 20000.0 1
Protein kinase C (PKC)
CHEMBL2094266
 IC50 4.7 4.7 20000.0 1
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 4.7 4.7 20000.0 1
RAW264.7
CHEMBL612557
 IC50 4.6 4.51 25100.0 2
DNA topoisomerase 1
CHEMBL1781
 IC50 4.4 4.4 40000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.6 10^4/M/s Pseudomonas aeruginosa
Ka 5.9 10^3/M/s Pseudomonas aeruginosa

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 130.0 nM 6.89 Binding affinity to CM5 chip immobilized Pseudomonas aeruginosa wild type RuvB e... 36155320
SARS-CoV-2 EC50 = 130.0 nM 6.89 Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... 38056300
Unchecked IC50 = 398.5 nM 6.4 Inhibition of Pseudomonas aeruginosa RuvA/RuvB protein complex helicase activity... 36155320
Unchecked Kd = 410.0 nM 6.39 Binding affinity to CM5 chip immobilized Pseudomonas aeruginosa RuvB D114N mutan... 36155320
DNA repair protein RAD52 homolog IC50 = 500.0 nM 6.3 Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA intera... -
Unchecked IC50 = 840.0 nM 6.08 Inhibition of Bacillus subtilis RuvA/RuvB protein complex helicase activity expr... 36155320
No relevant target IC50 = 1000.0 nM 6.0 Antioxidant activity assessed as DPPH free radical scavenging activity after 5 m... 33214834
Unchecked IC50 = 1110.0 nM 5.96 Inhibition of Thermus thermophilus RuvA/RuvB protein complex helicase activity e... 36155320
MUS81-ECE1 IC50 = 1290.0 nM 5.89 Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3... 37352577
DNA repair protein RAD52 homolog IC50 = 1500.0 nM 5.82 Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA intera... -
Unchecked IC50 = 2320.0 nM 5.63 Inhibition of HJ-DNA dependent Pseudomonas aeruginosa RuvB ATPase activity expre... 36155320
Unchecked IC50 = 3450.0 nM 5.46 Inhibition of Hepatitic C virus NS3/4A protease by FRET assay 22196120
Squalene monooxygenase IC50 = 4000.0 nM 5.4 Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... 11520216
No relevant target IC50 = 7000.0 nM 5.16 Metal chelating activity assessed as Fe2+-compound complex formation incubated f... 33214834
No relevant target IC50 = 12000.0 nM 4.92 Antioxidant activity assessed as ferric ion reducing activity using FeCl3.H2O an... 33214834
Hepatitis C virus EC50 = 13590.0 nM 4.87 Antiviral activity against Hepatitis C virus infected in human Huh7.5 cells asse... 22196120
Human immunodeficiency virus 1 IC50 = 15000.0 nM 4.82 Anti-HIV activity in cell culture assay expressed as IC50 values. -
Human immunodeficiency virus 1 EC50 = 15000.0 nM 4.82 Anti-HIV activity in cell culture assay expressed as EC50 values. -
Protein kinase C (PKC) IC50 = 20000.0 nM 4.7 Inhibitory activity against protein kinase C (PKC) -
Protein kinase C (PKC) IC50 = 20000.0 nM 4.7 Inhibitory activity against protein kinase C of rat brain 8289196

Literature References

PubMed DOI Target Context # Activities
24200352 10.1021/np4006772 Mus musculus 16
33214834 10.1021/acsmedchemlett.0c00359 No relevant target 12
36155320 10.1016/j.bmc.2022.117022 Unchecked 11
2413172 10.1021/np50040a016 Unchecked 10
24679441 10.1016/j.bmcl.2014.03.014 RAW264.7 7
33214834 10.1021/acsmedchemlett.0c00359 Unchecked 7
- 10.1021/np50094a030 Rattus norvegicus 6
32442851 10.1016/j.ejmech.2020.112312 Staphylococcus aureus 4
35661848 10.1016/j.bmc.2022.116840 Amyloid-beta precursor protein 4
- 10.1016/S0960-894X(00)80422-9 Human immunodeficiency virus 1 3
22196120 10.1016/j.bmcl.2011.11.109 Unchecked 2
36155320 10.1016/j.bmc.2022.117022 Pseudomonas aeruginosa 2
1431932 10.1021/np50086a002 HCT-8 1
1431932 10.1021/np50086a002 NON-PROTEIN TARGET 1
1431932 10.1021/np50086a002 KB 1
1431932 10.1021/np50086a002 A549 1
38056300 10.1016/j.ejmech.2023.116000 SARS-CoV-2 1
3379417 10.1021/np50056a033 Angiotensin-converting enzyme 1
- 10.1016/S0960-894X(01)81072-6 Unchecked 1
- 10.1016/S0960-894X(01)81072-6 Protein kinase C, PKC; classical/novel 1

Data from ChEMBL 36 via Core Engine