Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL220610

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NN1C(=O)[C@@H]2C3C=CC(C4CC43)[C@@H]2C1=O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220610
Phase Preclinical
Structure Type MOL
InChI Key QRWZSMGXNJSJBA-ADPPZMDZSA-N
5
Targets
7
Activities
1
Assay Types
5
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 -0.52

Activity Summary

EC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monkeypox virus
CHEMBL613120
 EC50 8.0 8.0 10.0 1
Camelpox virus
CHEMBL613332
 EC50 8.0 8.0 10.0 1
Vaccinia virus
CHEMBL613493
 EC50 7.7 7.7 20.0 1
Variola virus
CHEMBL613494
 EC50 7.7 7.5 20.0 2
Cowpox virus
CHEMBL612672
 EC50 7.0 6.4 100.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.333 hr Rattus norvegicus
T1/2 3.333 hr Mus musculus
T1/2 3.333 hr Canis lupus familiaris
T1/2 3.333 hr Macaca mulatta
T1/2 0.95 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monkeypox virus EC50 = 10.0 nM 8.0 Antiviral activity against monkeypox virus by CPE assay 17335190
Camelpox virus EC50 = 10.0 nM 8.0 Antiviral activity against camelpox virus by CPE assay 17335190
Vaccinia virus EC50 = 20.0 nM 7.7 Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay 17335190
Variola virus EC50 = 20.0 nM 7.7 Antiviral activity against variola virus BUT virus by CPE assay 17335190
Variola virus EC50 = 50.0 nM 7.3 Antiviral activity against variola virus BSH virus by CPE assay 17335190
Cowpox virus EC50 = 100.0 nM 7.0 Antiviral activity against CDV-resistant cowpox virus by CPE assay 17335190
Cowpox virus EC50 = 1600.0 nM 5.8 Antiviral activity against cowpox virus by CPE assay 17335190

Literature References

PubMed DOI Target Context # Activities
17335190 10.1021/jm061484y ADMET 6
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 Monkeypox virus 1
17335190 10.1021/jm061484y Camelpox virus 1

Data from ChEMBL 36 via Core Engine