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Compound Detail

CHEMBL1163676

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C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163676
Phase Preclinical
Structure Type MOL
InChI Key SIBDJDZVNXVLEX-QGZVFWFLSA-N
11
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
5.92
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21FN4O
MW 436.49
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.16

Activity Summary

EC50 18 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus A63
CHEMBL612478
 EC50 7.04 7.04 91.0 1
Poliovirus 3
CHEMBL613557
 EC50 6.57 6.57 270.0 1
Poliovirus 1
CHEMBL613556
 EC50 6.29 6.29 510.0 1
Poliovirus 2
CHEMBL613752
 EC50 6.24 6.24 580.0 1
rhinovirus A39
CHEMBL612527
 EC50 6.19 6.19 650.0 1
rhinovirus A29
CHEMBL612403
 EC50 6.11 6.11 770.0 1
rhinovirus A2
CHEMBL612678
 EC50 6.1 6.1 800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.07 5.7533 850.0 3
rhinovirus A45
CHEMBL612464
 EC50 6.0 6.0 990.0 1
Coxsackievirus B3
CHEMBL613554
 EC50 5.92 5.1883 1200.0 6
rhinovirus A85
CHEMBL612529
 EC50 5.91 5.91 1220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus A63 EC50 = 91.0 nM 7.04 Antiviral activity against Human rhinovirus 63 infected in african green monkey ... 19237651
Poliovirus 3 EC50 = 270.0 nM 6.57 Antiviral activity against Human poliovirus 3 strain Sabin infected in african g... 19237651
Poliovirus 1 EC50 = 510.0 nM 6.29 Antiviral activity against Human poliovirus 1 strain Sabin infected in african g... 19237651
Poliovirus 2 EC50 = 580.0 nM 6.24 Antiviral activity against Human poliovirus 2 Sabin infected in african green mo... 19237651
rhinovirus A39 EC50 = 650.0 nM 6.19 Antiviral activity against Human rhinovirus 39 infected in african green monkey ... 19237651
rhinovirus A29 EC50 = 770.0 nM 6.11 Antiviral activity against Human rhinovirus 29 infected in african green monkey ... 19237651
rhinovirus A2 EC50 = 800.0 nM 6.1 Antiviral activity against Human rhinovirus 2 infected in african green monkey V... 19237651
NON-PROTEIN TARGET EC50 = 850.0 nM 6.07 Antiviral activity against Human coxsackievirus A16 (strain G-10) A16 infected i... 19237651
rhinovirus A45 EC50 = 990.0 nM 6.0 Antiviral activity against Human rhinovirus 45 infected in african green monkey ... 19237651
Coxsackievirus B3 EC50 = 1200.0 nM 5.92 Antiviral activity against Coxsackievirus B3 infected in african green monkey Vi... 20576576
NON-PROTEIN TARGET EC50 = 1200.0 nM 5.92 Antiviral activity against Coxsackievirus B3 (strain Nancy) infected in african ... 19237651
rhinovirus A85 EC50 = 1220.0 nM 5.91 Antiviral activity against Human rhinovirus 85 infected in african green monkey ... 19237651
Coxsackievirus B3 EC50 = 1900.0 nM 5.72 Antiviral activity against Human coxsackievirus B3 harboring wild type nonstruct... 19237651
NON-PROTEIN TARGET EC50 = 5340.0 nM 5.27 Antiviral activity against Human coxsackievirus A21 (strain Coe) infected in afr... 19237651
Coxsackievirus B3 EC50 = 6000.0 nM 5.22 Antiviral activity against Human coxsackievirus B3 harboring nonstructural prote... 19237651
Coxsackievirus B3 EC50 = 15300.0 nM 4.82 Antiviral activity against Human coxsackievirus B3 harboring nonstructural prote... 19237651
Coxsackievirus B3 EC50 = 17700.0 nM 4.75 Antiviral activity against Human coxsackievirus B3 harboring nonstructural prote... 19237651
Coxsackievirus B3 EC50 = 19800.0 nM 4.7 Antiviral activity against Human coxsackievirus B3 harboring nonstructural prote... 19237651

Literature References

PubMed DOI Target Context # Activities
19237651 10.1128/aac.00934-08 NON-PROTEIN TARGET 10
19237651 10.1128/aac.00934-08 Coxsackievirus B3 7
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
20576576 10.1016/j.bmc.2010.04.081 Coxsackievirus B3 2
19237651 10.1128/aac.00934-08 rhinovirus A41 1
19237651 10.1128/aac.00934-08 rhinovirus A2 1
19237651 10.1128/aac.00934-08 rhinovirus A89 1
- 10.6019/CHEMBL4513161 HEK293 1
19237651 10.1128/aac.00934-08 rhinovirus A85 1
19237651 10.1128/aac.00934-08 rhinovirus B72 1
19237651 10.1128/aac.00934-08 rhinovirus B70 1
19237651 10.1128/aac.00934-08 rhinovirus A63 1
19237651 10.1128/aac.00934-08 rhinovirus A45 1
19237651 10.1128/aac.00934-08 rhinovirus A39 1
19237651 10.1128/aac.00934-08 rhinovirus A15 1
19237651 10.1128/aac.00934-08 rhinovirus B14 1
19237651 10.1128/aac.00934-08 rhinovirus A9 1
19237651 10.1128/aac.00934-08 Poliovirus 3 1
19237651 10.1128/aac.00934-08 Poliovirus 2 1
19237651 10.1128/aac.00934-08 Poliovirus 1 1

Data from ChEMBL 36 via Core Engine