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Compound Detail

CHEMBL83661

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Cc1ccsc1C(c1ccccc1Br)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83661
Phase Preclinical
Structure Type MOL
InChI Key RBAOEFGCRCKOOF-UHFFFAOYSA-N
17
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

545.5
MW (Da)
5.86
ALogP
7
HBA
0
HBD
50.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25BrN6S
MW 545.51
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.90

Activity Summary

EC50 25 meas. best 7.64
IC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 7.64 6.63 23.0 11
Coxsackievirus B2
CHEMBL613202
 EC50 7.16 7.16 70.0 1
Coxsackievirus
CHEMBL613750
 IC50 7.14 7.14 72.0 1
Coxsackievirus A16
CHEMBL5209663
 EC50 7.1 7.1 80.0 1
Coxsackievirus A24
CHEMBL612777
 EC50 7.1 7.1 80.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 6.89 6.89 130.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 6.64 6.64 230.0 1
Coxsackievirus B1
CHEMBL612677
 EC50 6.62 6.62 240.0 1
Coxsackievirus B3
CHEMBL613554
 EC50 6.58 6.58 260.0 1
Enterovirus
CHEMBL613749
 IC50 6.5 6.5 320.0 1
Coxsackievirus B6
CHEMBL612778
 EC50 6.48 6.48 330.0 1
Coxsackievirus A9
CHEMBL615086
 EC50 6.0 6.0 990.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.97 5.97 1060.0 1
Echovirus E9
CHEMBL613552
 EC50 5.91 5.91 1220.0 1
rhinovirus A2
CHEMBL612678
 EC50 5.77 5.77 1690.0 1
Influenza B virus
CHEMBL613129
 EC50 5.23 5.23 5900.0 1
Influenza A virus
CHEMBL613740
 EC50 5.22 5.22 5980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 23.0 nM 7.64 Antiviral activity against 0.001 MOI EV71 infected in human RD cells assessed as... 19414569
Coxsackievirus B2 EC50 = 70.0 nM 7.16 Antiviral activity against Coxsackievirus B2 infected in human RD cells assessed... 19414569
Coxsackievirus IC50 = 72.0 nM 7.14 Inhibitory concentration to prevent formation of Coxsackievirus B3 (CVB3) plaque... 15109643
Coxsackievirus A16 EC50 = 80.0 nM 7.1 Antiviral activity against Coxsackievirus A16 infected in human RD cells assesse... 19414569
Coxsackievirus A24 EC50 = 80.0 nM 7.1 Antiviral activity against Coxsackievirus A24 infected in human RD cells assesse... 19414569
Enterovirus A71 EC50 = 130.0 nM 6.89 Antiviral activity EV71 4643 infected in human RD cells assessed as protection a... 19414569
Coxsackievirus B5 EC50 = 130.0 nM 6.89 Antiviral activity against Coxsackievirus B5 infected in human RD cells assessed... 19414569
Enterovirus A71 EC50 = 150.0 nM 6.82 Antiviral activity EV71 BrCr infected in human RD cells assessed as protection a... 19414569
Enterovirus A71 EC50 = 160.0 nM 6.8 Antiviral activity against 1 MOI EV71 infected in human RD cells assessed as inh... 19414569
Coxsackievirus B4 EC50 = 230.0 nM 6.64 Antiviral activity against Coxsackievirus B4 infected in human RD cells assessed... 19414569
Enterovirus A71 EC50 = 240.0 nM 6.62 Antiviral activity against EV71 harboring VP1 protease V192M mutant gene infecte... 19414569
Coxsackievirus B1 EC50 = 240.0 nM 6.62 Antiviral activity against Coxsackievirus B1 infected in human RD cells assessed... 19414569
Enterovirus A71 EC50 = 250.0 nM 6.6 Antiviral activity against 0.001 PFU/cell EV71 TW/2231/98 infected in human RD c... 19414569
Coxsackievirus B3 EC50 = 260.0 nM 6.58 Antiviral activity against Coxsackievirus B3 infected in human RD cells assessed... 19414569
Enterovirus A71 EC50 = 279.0 nM 6.55 Antiviral activity against EV71 harboring 2C protease T256A mutant gene infected... 19414569
Enterovirus A71 EC50 = 308.0 nM 6.51 Antiviral activity against EV71 infected in human RD cells assessed as inhibitio... 19414569
Enterovirus IC50 = 320.0 nM 6.5 Inhibitory concentration to prevent formation of Enterovirus (EV 71) plaques 15109643
Coxsackievirus B6 EC50 = 330.0 nM 6.48 Antiviral activity against Coxsackievirus B6 infected in human RD cells assessed... 19414569
Enterovirus A71 EC50 = 440.0 nM 6.36 Antiviral activity EV71 1743 infected in human RD cells assessed as protection a... 19414569
Enterovirus A71 EC50 = 740.0 nM 6.13 Antiviral activity against 0.001 PFU/cell EV71 TW/2231/98 infected in human RD c... 19414569

Literature References

PubMed DOI Target Context # Activities
19414569 10.1128/aac.00101-09 Enterovirus A71 22
19414569 10.1128/aac.00101-09 Unchecked 3
19414569 10.1128/aac.00101-09 Coxsackievirus B1 1
19414569 10.1128/aac.00101-09 Polymerase 3D 1
19414569 10.1128/aac.00101-09 Influenza B virus 1
19414569 10.1128/aac.00101-09 Influenza A virus 1
19414569 10.1128/aac.00101-09 rhinovirus A2 1
19414569 10.1128/aac.00101-09 Echovirus E9 1
19414569 10.1128/aac.00101-09 Coxsackievirus B6 1
19414569 10.1128/aac.00101-09 Coxsackievirus B5 1
19414569 10.1128/aac.00101-09 Coxsackievirus B4 1
19414569 10.1128/aac.00101-09 Coxsackievirus B3 1
19414569 10.1128/aac.00101-09 Coxsackievirus B2 1
15109643 10.1016/j.bmcl.2004.02.092 Enterovirus 1
19414569 10.1128/aac.00101-09 Coxsackievirus A24 1
19414569 10.1128/aac.00101-09 Coxsackievirus A16 1
19414569 10.1128/aac.00101-09 NON-PROTEIN TARGET 1
19414569 10.1128/aac.00101-09 Coxsackievirus A9 1
19414569 10.1128/aac.00101-09 RD 1
15109643 10.1016/j.bmcl.2004.02.092 Rhabdomyosarcoma cell 1

Data from ChEMBL 36 via Core Engine