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Compound Detail

CHEMBL3770799

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CCCc1c(Cl)c(O)cc(OC)c1Oc1c(Cl)c(O)c(Cl)c2c1C(=O)O[C@@H]2CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770799
Phase Preclinical
Structure Type MOL
InChI Key GYEJOONXIBXGBA-SNVBAGLBSA-N
3
Targets
10
Activities
3
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

461.7
MW (Da)
6.43
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H19Cl3O6
MW 461.73
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.96

Activity Summary

EC50 4 meas. best 4.49
Kd 4 meas. best 6.26
IC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.26 5.145 547.0 4
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6000.0 1
Influenza A virus
CHEMBL613740
 IC50 5.22 5.22 6000.0 1
Influenza B virus
CHEMBL613129
 EC50 4.49 4.49 32050.0 1
Influenza A virus
CHEMBL613740
 EC50 4.48 4.45 33450.0 3

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.3 10'4/Ms Influenza A virus (A/WSN/1933(H1N1))
Ka 3416.0 /s Influenza A virus (A/WSN/1933(H1N1))

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 547.0 nM 6.26 Binding affinity to Influenza A virus A/WSN/33 (H1N1) HA1 protein assessed as de... 26686929
Influenza A virus IC50 = 6000.0 nM 5.22 Antiviral activity against Influenza A virus A/WSN/1933 (H1N1) infected in MDCK ... 26686929
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of Influenza A virus A/WSN/33 (H1N1) HA1 protein by surface plasmon r... 26686929
Unchecked Kd = 14000.0 nM 4.85 Binding affinity to influenza B virus HA1 protein by surface plasmon resonance a... 26686929
Unchecked Kd = 18000.0 nM 4.75 Binding affinity to Influenza A virus H3N2 HA3 protein by surface plasmon resona... 26686929
Unchecked Kd = 19000.0 nM 4.72 Binding affinity to Influenza A virus A/WSN/33 (H1N1) HA1 protein by surface pla... 26686929
Influenza B virus EC50 = 32050.0 nM 4.49 Antiviral activity against influenza B virus B/SZ/155 infected in dog MDCK cells... 26686929
Influenza A virus EC50 = 33450.0 nM 4.48 Antiviral activity against oseltamivir-resistant influenza A virus LN/1109 (H1N1... 26686929
Influenza A virus EC50 = 35320.0 nM 4.45 Antiviral activity against amantadine-resistant influenza A virus JX/312 (H3N2) ... 26686929
Influenza A virus EC50 = 38490.0 nM 4.42 Antiviral activity against amantadine-resistant influenza A virus HN/1222 (H3N2)... 26686929

Literature References

PubMed DOI Target Context # Activities
26686929 10.1016/j.ejmech.2015.09.037 Unchecked 21
26686929 10.1016/j.ejmech.2015.09.037 Influenza A virus 17
26686929 10.1016/j.ejmech.2015.09.037 MDCK 1
26686929 10.1016/j.ejmech.2015.09.037 Influenza B virus 1

Data from ChEMBL 36 via Core Engine