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Compound Detail

CHEMBL219691

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O=C(NN1C(=O)[C@@H]2C3C=CC(C4CC43)[C@@H]2C1=O)c1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219691
Phase Preclinical
Structure Type MOL
InChI Key OLFJAAPWKAVFKS-GBMNLJDZSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

387.2
MW (Da)
2.15
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15BrN2O3
MW 387.23
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.61

Activity Summary

EC50 6 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Variola virus
CHEMBL613494
 EC50 5.85 5.665 1400.0 2
Vaccinia virus
CHEMBL613493
 EC50 5.64 5.64 2300.0 1
Monkeypox virus
CHEMBL613120
 EC50 5.44 5.44 3600.0 1
Camelpox virus
CHEMBL613332
 EC50 5.42 5.42 3800.0 1
Cowpox virus
CHEMBL612672
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Variola virus EC50 = 1400.0 nM 5.85 Antiviral activity against variola virus BUT virus by CPE assay 17335190
Vaccinia virus EC50 = 2300.0 nM 5.64 Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay 17335190
Variola virus EC50 = 3300.0 nM 5.48 Antiviral activity against variola virus BSH virus by CPE assay 17335190
Monkeypox virus EC50 = 3600.0 nM 5.44 Antiviral activity against monkeypox virus by CPE assay 17335190
Camelpox virus EC50 = 3800.0 nM 5.42 Antiviral activity against camelpox virus by CPE assay 17335190
Cowpox virus EC50 = 4000.0 nM 5.4 Antiviral activity against CDV-resistant cowpox virus by CPE assay 17335190

Literature References

PubMed DOI Target Context # Activities
17335190 10.1021/jm061484y Cowpox virus 2
17335190 10.1021/jm061484y Variola virus 2
17335190 10.1021/jm061484y Vaccinia virus 1
17335190 10.1021/jm061484y ADMET 1
17335190 10.1021/jm061484y Monkeypox virus 1
17335190 10.1021/jm061484y Camelpox virus 1

Data from ChEMBL 36 via Core Engine