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Compound Detail

CHEMBL4859986

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CC(Nc1nc(N2CCNCC2)nc2cc(Br)ccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4859986
Phase Preclinical
Structure Type MOL
InChI Key MLMMPCYVGWEXSW-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
3.98
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22BrN5
MW 412.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV
CHEMBL4303836
 IC50 6.36 6.36 441.0 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 IC50 5.9 5.9 1272.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.8 5.3167 1572.0 3
Vesicular stomatitis virus
CHEMBL613739
 IC50 5.1 5.1 7940.0 1
Vero C1008
CHEMBL4303840
 IC50 4.85 4.85 14130.0 1
HEK293
CHEMBL614818
 IC50 4.4 4.4 39810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV IC50 = 441.0 nM 6.36 Antiviral activity against pseudovirus SARS-CoV-1 spike glycoprotein infected hu... 34394844
Middle East respiratory syndrome-related coronavirus IC50 = 1272.0 nM 5.9 Antiviral activity against pseudovirus MERS-CoV spike glycoprotein infected huma... 34394844
SARS-CoV-2 IC50 = 1572.0 nM 5.8 Antiviral activity against pseudovirus SARS-CoV-2 spike glycoprotein infected hu... 34394844
Vesicular stomatitis virus IC50 = 7940.0 nM 5.1 Antiviral activity against VSV-G enveloped pseudovirus assessed as inhibition of... 34394844
SARS-CoV-2 IC50 = 7940.0 nM 5.1 Antiviral activity against SARS COV-2 infected in African green monkey Vero E6 c... 34394844
SARS-CoV-2 IC50 = 8910.0 nM 5.05 Antiviral activity against pseudovirus SARS-CoV-2 spike protein infected in HEK2... 34394844
Vero C1008 IC50 = 14130.0 nM 4.85 Cytotoxicity against African green monkey Vero E6 cells expressing ACE2 cells as... 34394844
HEK293 IC50 = 39810.0 nM 4.4 Cytotoxicity against HEK293 cells expressing ACE2 cells assessed as reduction in... 34394844

Literature References

PubMed DOI Target Context # Activities
34394844 10.1021/acsmedchemlett.1c00263 SARS-CoV-2 5
34394844 10.1021/acsmedchemlett.1c00263 Vesicular stomatitis virus 2
34394844 10.1021/acsmedchemlett.1c00263 HEK293 2
34394844 10.1021/acsmedchemlett.1c00263 Vero C1008 2
34394844 10.1021/acsmedchemlett.1c00263 SARS-CoV 1
34394844 10.1021/acsmedchemlett.1c00263 Middle East respiratory syndrome-related coronavirus 1
34394844 10.1021/acsmedchemlett.1c00263 Huh-7 1

Data from ChEMBL 36 via Core Engine