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Compound Detail

CHEMBL283639

DISOXARIL
🧪 Phase II
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🧪 Phase II
Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283639
Name DISOXARIL
Phase Phase II
Structure Type MOL
InChI Key FKLJPTJMIBLJAV-UHFFFAOYSA-N

Known Names

Disoxaril Disoxarilo WIN 51,711 WIN-51711
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

342.4
MW (Da)
4.33
ALogP
5
HBA
0
HBD
56.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -aril
USAN Year 1987

Extended Properties

Molecular Formula C20H26N2O3
MW 342.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.77

Activity Summary

IC50 7 meas. best 8.4
EC50 4 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus A2
CHEMBL612678
 IC50 8.4 8.4 4.0 1
Enterovirus
CHEMBL613749
 IC50 8.4 8.4 4.0 1
Poliovirus 2
CHEMBL613752
 IC50 8.4 8.4 4.0 1
Echovirus E13
CHEMBL613203
 IC50 5.89 5.89 1300.0 1
ADMET
CHEMBL612558
 IC50 5.82 5.82 1500.0 1
Human rhinovirus sp.
CHEMBL612470
 EC50 5.75 5.75 1760.0 1
Coxsackievirus B1
CHEMBL612677
 IC50 5.7 5.7 2000.0 1
Poliovirus 1
CHEMBL613556
 IC50 5.7 5.7 2000.0 1
HeLa
CHEMBL399
 EC50 5.63 5.63 2350.0 1
Enterovirus A71
CHEMBL612436
 EC50 4.82 4.765 15320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus A2 IC50 = 4.0 nM 8.4 Antiviral activity against Human rhinovirus A2 31226653
Poliovirus 2 IC50 = 4.0 nM 8.4 Antiviral activity against Human poliovirus 2 31226653
Enterovirus IC50 = 4.0 nM 8.4 Antiviral activity against Rhinovirus 31226653
Echovirus E13 IC50 = 1300.0 nM 5.89 Antiviral activity against Echovirus 13 in human FL cells 18590964
ADMET IC50 = 1500.0 nM 5.82 Cytotoxicity against human HeLa Ohio-1 cells 18590964
Human rhinovirus sp. EC50 = 1760.0 nM 5.75 In vitro concentration required to achieve 50% protection of HeLa cells from HRV... 7877145
Poliovirus 1 IC50 = 2000.0 nM 5.7 Antiviral activity against Poliovirus type 1 Lsc-2ab in human FL cells 18590964
Coxsackievirus B1 IC50 = 2000.0 nM 5.7 Antiviral activity against Coxsackievirus B1 in human FL cells 18590964
HeLa EC50 = 2350.0 nM 5.63 In vitro concentration required to achieve 50% protection of HeLa cells from HRV... 7877145
Enterovirus A71 EC50 = 15320.0 nM 4.82 Antiviral activity against Enterovirus 71 infected in human RD cells after 24 to... 26885567
Enterovirus A71 EC50 = 19480.0 nM 4.71 Antiviral activity against Human enterovirus 71 infected in monkey African green... 26885567

Literature References

PubMed DOI Target Context # Activities
2999407 10.1021/jm00150a025 Mus musculus 22
26885567 10.1021/acs.jmedchem.5b01803 Unchecked 4
18590964 10.1016/j.bmc.2008.06.010 Unchecked 4
- 10.1016/S0960-894X(01)81153-7 HeLa 2
26885567 10.1021/acs.jmedchem.5b01803 Enterovirus A71 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
3027340 10.1021/jm00385a021 rhinovirus A2 2
7877145 10.1021/jm00005a007 HeLa 2
7877145 10.1021/jm00005a007 Human rhinovirus sp. 2
18590964 10.1016/j.bmc.2008.06.010 ADMET 2
2158559 10.1021/jm00167a006 rhinovirus B14 1
18590964 10.1016/j.bmc.2008.06.010 Coxsackievirus B1 1
18590964 10.1016/j.bmc.2008.06.010 Poliovirus 1 1
18590964 10.1016/j.bmc.2008.06.010 rhinovirus B14 1
18590964 10.1016/j.bmc.2008.06.010 Echovirus E13 1
8380615 10.1021/jm00053a009 Unchecked 1
9457241 10.1021/jm970372r Human rhinovirus sp. 1
3027340 10.1021/jm00385a021 Human rhinovirus sp. 1
2999407 10.1021/jm00150a025 Enterovirus 1
- 10.1016/S0960-894X(01)81153-7 Unchecked 1

Data from ChEMBL 36 via Core Engine