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Compound Detail

CHEMBL220150

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O=C(NN1C(=O)[C@@H]2C3C=CC(C4CC43)[C@@H]2C1=O)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220150
Phase Preclinical
Structure Type MOL
InChI Key RGTBYNJLXMRUQN-RLOIFVPSSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
0.78
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.65
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 C17H15N3O3
MW 309.32
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.57

Activity Summary

EC50 7 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Camelpox virus
CHEMBL613332
 EC50 6.96 6.96 110.0 1
Monkeypox virus
CHEMBL613120
 EC50 6.82 6.82 150.0 1
Variola virus
CHEMBL613494
 EC50 6.66 6.53 220.0 2
Vaccinia virus
CHEMBL613493
 EC50 6.3 6.3 500.0 1
Cowpox virus
CHEMBL612672
 EC50 5.75 5.255 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Camelpox virus EC50 = 110.0 nM 6.96 Antiviral activity against camelpox virus by CPE assay 17335190
Monkeypox virus EC50 = 150.0 nM 6.82 Antiviral activity against monkeypox virus by CPE assay 17335190
Variola virus EC50 = 220.0 nM 6.66 Antiviral activity against variola virus BUT virus by CPE assay 17335190
Variola virus EC50 = 400.0 nM 6.4 Antiviral activity against variola virus BSH virus by CPE assay 17335190
Vaccinia virus EC50 = 500.0 nM 6.3 Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay 17335190
Cowpox virus EC50 = 1800.0 nM 5.75 Antiviral activity against CDV-resistant cowpox virus by CPE assay 17335190
Cowpox virus EC50 = 17200.0 nM 4.76 Antiviral activity against 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