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Compound Detail

CHEMBL4534385

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Nc1ncc(Br)c2c1ncn2C1=CC[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534385
Phase Preclinical
Structure Type MOL
InChI Key ICCRQFJBYGWMBR-XCBNKYQSSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

311.1
MW (Da)
0.74
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11BrN4O2
MW 311.14
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.57

Activity Summary

EC50 3 meas. best 6.46
IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.29 7.29 50.9 1
Ebolavirus
CHEMBL4434621
 EC50 6.46 6.46 350.0 1
Pichinde virus
CHEMBL613742
 EC50 6.02 6.02 960.0 1
Measles morbillivirus
CHEMBL613738
 EC50 4.59 4.59 25700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.86 nM 7.29 Inhibition of rabbit erythrocyte SAHase assessed as reduction in HCY formation u... 31358469
Ebolavirus EC50 = 350.0 nM 6.46 Antiviral activity against Ebolavirus Zaire infected in African green monkey Ver... 31358469
Pichinde virus EC50 = 960.0 nM 6.02 Antiviral activity against Pichinde virus AN4163 infected in African green monke... 31358469
Measles morbillivirus EC50 = 25700.0 nM 4.59 Antiviral activity against Measles virus cc infected in African green monkey Ver... 31358469

Literature References

PubMed DOI Target Context # Activities
31358469 10.1016/j.bmcl.2019.07.021 Unchecked 5
31358469 10.1016/j.bmcl.2019.07.021 Yellow fever virus 1
31358469 10.1016/j.bmcl.2019.07.021 Ebolavirus 1
31358469 10.1016/j.bmcl.2019.07.021 Tacaribe virus 1
31358469 10.1016/j.bmcl.2019.07.021 Rift Valley fever virus 1
31358469 10.1016/j.bmcl.2019.07.021 Punta Toro virus 1
31358469 10.1016/j.bmcl.2019.07.021 Poliovirus 1 1
31358469 10.1016/j.bmcl.2019.07.021 Japanese encephalitis virus 1
31358469 10.1016/j.bmcl.2019.07.021 dengue virus type 2 1
31358469 10.1016/j.bmcl.2019.07.021 Lassa virus 1
31358469 10.1016/j.bmcl.2019.07.021 Influenza A virus 1
31358469 10.1016/j.bmcl.2019.07.021 Human adenovirus 5 1
31358469 10.1016/j.bmcl.2019.07.021 Chikungunya virus 1
31358469 10.1016/j.bmcl.2019.07.021 Pichinde virus 1
31358469 10.1016/j.bmcl.2019.07.021 Norovirus 1
31358469 10.1016/j.bmcl.2019.07.021 Murid betaherpesvirus 1 1
31358469 10.1016/j.bmcl.2019.07.021 Vero 76 1
31358469 10.1016/j.bmcl.2019.07.021 HFF 1
31358469 10.1016/j.bmcl.2019.07.021 Measles morbillivirus 1
31358469 10.1016/j.bmcl.2019.07.021 Human betaherpesvirus 5 1

Data from ChEMBL 36 via Core Engine