Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1235858

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1235858
Phase Preclinical
Structure Type MOL
InChI Key XXMDDBVNWRWNCW-UHFFFAOYSA-N
20
Targets
87
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

423.7
MW (Da)
6.81
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17Cl3O3
MW 423.72
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

EC50 87 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus C
CHEMBL612462
 EC50 8.52 7.6817 3.0 46
Echovirus
CHEMBL612353
 EC50 8.05 7.06 9.0 6
Echovirus E6
CHEMBL612779
 EC50 8.05 7.06 9.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.05 6.8314 9.0 7
Echovirus E9
CHEMBL613552
 EC50 8.05 7.06 9.0 2
Echovirus E11
CHEMBL613751
 EC50 8.05 7.06 9.0 2
Poliovirus 2
CHEMBL613752
 EC50 7.8 6.925 16.0 2
Poliovirus 1
CHEMBL613556
 EC50 7.77 7.77 17.0 1
Poliovirus 3
CHEMBL613557
 EC50 7.7 7.4 20.0 2
Unchecked
CHEMBL612545
 EC50 6.6 6.6 250.0 1
Human rhinovirus sp.
CHEMBL612470
 EC50 6.05 6.05 900.0 1
rhinovirus A21
CHEMBL612371
 EC50 5.7 5.7 2000.0 1
Enterovirus A71
CHEMBL612436
 EC50 5.46 5.46 3470.0 1
enterovirus D68
CHEMBL613204
 EC50 5.46 5.46 3470.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 5.42 5.42 3790.0 2
Coxsackievirus A9
CHEMBL615086
 EC50 5.42 5.42 3790.0 2
Coxsackievirus B5
CHEMBL613555
 EC50 5.42 5.42 3790.0 2
Coxsackievirus B3
CHEMBL613554
 EC50 5.42 5.42 3790.0 2
Coxsackievirus B1
CHEMBL612677
 EC50 5.42 5.42 3790.0 2
Coxsackievirus B4
CHEMBL612320
 EC50 5.42 5.42 3790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus C EC50 = 3.0 nM 8.52 Antiviral activity against Poliovirus P712 serotype PV2 vaccine-derived infected... 19635956
Enterovirus C EC50 = 3.0 nM 8.52 Antiviral activity against Poliovirus assessed as reduction in virus induced cyt... 31226653
Enterovirus C EC50 = 7.0 nM 8.15 Antiviral activity against Poliovirus Lansing serotype PV2 infected in pig LLC-M... 19635956
Enterovirus C EC50 = 8.0 nM 8.1 Antiviral activity against Poliovirus 10695 serotype PV1 obtained from immunodef... 19635956
Enterovirus C EC50 = 8.0 nM 8.1 Antiviral activity against Poliovirus 10693 serotype PV1 obtained from circulati... 19635956
Echovirus EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus serotype 3 infected in african green monkey... 19635956
NON-PROTEIN TARGET EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus type 30 infected in african green monkey BG... 19635956
Echovirus E9 EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus type 9 infected in african green monkey BGM... 19635956
Echovirus E11 EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus type 11 infected in african green monkey BG... 19635956
NON-PROTEIN TARGET EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus type 7 infected in african green monkey BGM... 19635956
Echovirus EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus serotype 5 infected in african green monkey... 19635956
Echovirus E6 EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus type 6 infected in african green monkey BGM... 19635956
NON-PROTEIN TARGET EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus type 4 infected in african green monkey BGM... 19635956
Enterovirus C EC50 = 9.0 nM 8.05 Antiviral activity against Poliovirus 10234 serotype PV2 obtained from circulati... 19635956
Echovirus EC50 = 9.0 nM 8.05 Antiviral activity against Echovirus serotype 24 infected in african green monke... 19635956
Enterovirus C EC50 = 10.0 nM 8.0 Antiviral activity against Poliovirus 10223 serotype PV1 obtained from immunodef... 19635956
Enterovirus C EC50 = 10.0 nM 8.0 Antiviral activity against Poliovirus 10220 serotype PV2 obtained from circulati... 19635956
Enterovirus C EC50 = 11.0 nM 7.96 Antiviral activity against Poliovirus 10237 serotype PV1 obtained from circulati... 19635956
Enterovirus C EC50 = 14.0 nM 7.85 Antiviral activity against Poliovirus 10694 serotype PV1 obtained from immunodef... 19635956
Enterovirus C EC50 = 14.0 nM 7.85 Antiviral activity against Poliovirus 10238 serotype PV1 obtained from circulati... 19635956

Literature References

PubMed DOI Target Context # Activities
19635956 10.1128/aac.00671-09 Enterovirus C 45
19635956 10.1128/aac.00671-09 NON-PROTEIN TARGET 8
19635956 10.1128/aac.00671-09 Echovirus 6
28581749 10.1021/acs.jmedchem.7b00175 Unchecked 4
31226653 10.1016/j.ejmech.2019.06.008 Enterovirus C 3
19635956 10.1128/aac.00671-09 Echovirus E6 2
31226653 10.1016/j.ejmech.2019.06.008 Human rhinovirus sp. 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
19635956 10.1128/aac.00671-09 Enterovirus A71 2
19635956 10.1128/aac.00671-09 enterovirus D68 2
19635956 10.1128/aac.00671-09 Unchecked 2
31226653 10.1016/j.ejmech.2019.06.008 Poliovirus 2 2
19635956 10.1128/aac.00671-09 Coxsackievirus B3 2
19635956 10.1128/aac.00671-09 Echovirus E11 2
19635956 10.1128/aac.00671-09 Echovirus E9 2
19635956 10.1128/aac.00671-09 Coxsackievirus B4 2
19635956 10.1128/aac.00671-09 Coxsackievirus B5 2
19635956 10.1128/aac.00671-09 Coxsackievirus A9 2
19635956 10.1128/aac.00671-09 Coxsackievirus B1 2
19635956 10.1128/aac.00671-09 Coxsackievirus B2 2

Data from ChEMBL 36 via Core Engine