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Compound Detail

CHEMBL108922

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CCO/N=C/c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108922
Phase Preclinical
Structure Type MOL
InChI Key LNKHWGSSSPTTHB-CJLVFECKSA-N
5
Targets
6
Activities
2
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.84
ALogP
6
HBA
0
HBD
59.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N4O2
MW 368.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.62

Activity Summary

IC50 5 meas. best 7.85
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human rhinovirus sp.
CHEMBL612470
 IC50 7.85 7.85 14.0 1
Enterovirus C
CHEMBL612462
 IC50 7.09 7.09 82.0 1
Enterovirus
CHEMBL613749
 IC50 7.09 7.09 82.0 1
Enterovirus
CHEMBL613749
 EC50 6.3 6.3 500.0 1
Echovirus
CHEMBL612353
 IC50 6.26 6.26 543.0 1
Coxsackievirus
CHEMBL613750
 IC50 5.57 5.57 2717.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16860.0 ng.hr.mL-1 Rattus norvegicus
AUC 20950.0 ng.hr.mL-1 Rattus norvegicus
AUC 62280.0 ng.hr.mL-1 Rattus norvegicus
AUC 80100.0 ng.hr.mL-1 Rattus norvegicus
CL 9.333 mL.min-1.kg-1 Rattus norvegicus
CL 7.167 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.g-1 Homo sapiens
CL 26.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
Cmax 12212.33 nM Rattus norvegicus
Cmax 12755.1 nM Rattus norvegicus
F 61.6 % Rattus norvegicus
F 63.7 % Rattus norvegicus
F 21.0 % Canis lupus familiaris
F 62.0 % Rattus norvegicus
T1/2 3.09 hr Rattus norvegicus
T1/2 3.76 hr Rattus norvegicus
T1/2 5.36 hr Rattus norvegicus
T1/2 - hr Rattus norvegicus
Vd 2.51 L.kg-1 Rattus norvegicus
Vd 2.31 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human rhinovirus sp. IC50 = 14.0 nM 7.85 Antiviral activity against Human rhinovirus 19112024
Enterovirus IC50 = 82.0 nM 7.09 Antiviral activity against Enterovirus 19112024
Enterovirus C IC50 = 82.0 nM 7.09 Antiviral activity against Poliovirus 19112024
Enterovirus EC50 = 500.0 nM 6.3 Antiviral activity against Rhinovirus 56 31226653
Echovirus IC50 = 543.0 nM 6.26 Antiviral activity against Echovirus 19112024
Coxsackievirus IC50 = 2717.0 nM 5.57 Antiviral activity against Coxsackievirus 19112024

Literature References

PubMed DOI Target Context # Activities
12852746 10.1021/jm0202876 Rattus norvegicus 20
15808466 10.1016/j.bmcl.2005.02.054 Human rhinovirus sp. 19
24900468 10.1021/ml2002955 Human rhinovirus sp. 9
- 10.6019/CHEMBL3301361 ADMET 4
12852746 10.1021/jm0202876 KB 2
12852746 10.1021/jm0202876 ADMET 2
31226653 10.1016/j.ejmech.2019.06.008 ADMET 2
12852746 10.1021/jm0202876 rhinovirus B14 2
12852746 10.1021/jm0202876 rhinovirus A2 2
12852746 10.1021/jm0202876 rhinovirus A39 1
12852746 10.1021/jm0202876 rhinovirus A45 1
12852746 10.1021/jm0202876 rhinovirus A29 1
12852746 10.1021/jm0202876 rhinovirus A59 1
12852746 10.1021/jm0202876 rhinovirus A63 1
12852746 10.1021/jm0202876 rhinovirus B70 1
12852746 10.1021/jm0202876 rhinovirus B72 1
12852746 10.1021/jm0202876 rhinovirus A85 1
12852746 10.1021/jm0202876 rhinovirus A16 1
12852746 10.1021/jm0202876 rhinovirus A89 1
12852746 10.1021/jm0202876 rhinovirus A15 1

Data from ChEMBL 36 via Core Engine