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Compound Detail

CHEMBL1802198

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Oc1c(Br)cc(Br)c2nc3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802198
Phase Preclinical
Structure Type MOL
InChI Key POZISRIPABZVRC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

354.0
MW (Da)
4.01
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H6Br2N2O
MW 354.00
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 4200.0 nM 5.38 Inhibition of iNOS in mouse RAW264.7 cells assessed as inhibition of LPS-induced... 21105712

Literature References

PubMed DOI Target Context # Activities
27018907 10.1021/acs.jmedchem.5b02004 Staphylococcus aureus 20
33881312 10.1021/acs.jmedchem.1c00168 Staphylococcus aureus 12
37593580 10.1039/d3md00204g Staphylococcus aureus 10
29638121 10.1021/acs.jmedchem.7b01903 Staphylococcus aureus 8
33881312 10.1021/acs.jmedchem.1c00168 Unchecked 8
27018907 10.1021/acs.jmedchem.5b02004 Staphylococcus epidermidis 5
27018907 10.1021/acs.jmedchem.5b02004 No relevant target 4
33881312 10.1021/acs.jmedchem.1c00168 Enterococcus faecalis 3
33881312 10.1021/acs.jmedchem.1c00168 Staphylococcus epidermidis 3
33881312 10.1021/acs.jmedchem.1c00168 Enterococcus faecium 3
29638121 10.1021/acs.jmedchem.7b01903 Staphylococcus epidermidis 3
29638121 10.1021/acs.jmedchem.7b01903 Enterococcus faecium 3
37593580 10.1039/d3md00204g Staphylococcus epidermidis 3
27018907 10.1021/acs.jmedchem.5b02004 Enterococcus faecium 3
33881312 10.1021/acs.jmedchem.1c00168 Mycobacterium tuberculosis 2
21105712 10.1021/jm1011066 Ribosyldihydronicotinamide dehydrogenase [quinone] 2
37593580 10.1039/d3md00204g No relevant target 2
21105712 10.1021/jm1011066 RAW264.7 2
30951303 10.1021/acs.jmedchem.9b00370 Staphylococcus aureus 2
21105712 10.1021/jm1011066 NAD(P)H dehydrogenase [quinone] 1 2

Data from ChEMBL 36 via Core Engine