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Compound Detail

CHEMBL199405

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O=C(N/N=C/c1cc(Br)ccc1O)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199405
Phase Preclinical
Structure Type MOL
InChI Key UFNBDHGHPMABQB-LZYBPNLTSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

320.1
MW (Da)
2.31
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10BrN3O2
MW 320.15
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.61

Activity Summary

IC50 6 meas. best 6.22
EC50 5 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone chaperone ASF1A
CHEMBL3392950
 IC50 6.22 6.22 600.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.94 5.94 1150.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.52 5.52 2995.0 1
Streptococcus
CHEMBL612313
 EC50 5.42 5.42 3776.0 1
Unchecked
CHEMBL612545
 IC50 5.37 4.76 4300.0 4
Unchecked
CHEMBL612545
 EC50 5.3 5.025 5060.0 2
Aminopeptidase N
CHEMBL4117
 IC50 5.1 5.1 7950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone chaperone ASF1A IC50 = 600.0 nM 6.22 Inhibition of His-tagged human Asf1a binding with H3/H4 assessed as fluorescence... 25582598
Streptokinase A EC50 = 1150.0 nM 5.94 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2995.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3776.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 4300.0 nM 5.37 Inhibition of rat bone marrow myeloperoxidase using H2O2 as substrate after 20 m... 32278712
Unchecked EC50 = 5060.0 nM 5.3 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Aminopeptidase N IC50 = 7950.0 nM 5.1 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... -
Unchecked EC50 = 17678.0 nM 4.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 20570.0 nM 4.69 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 29946.0 nM 4.52 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 34910.0 nM 4.46 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Literature References

PubMed DOI Target Context # Activities
25982329 10.1016/j.ejmech.2015.04.042 Escherichia coli 10
20219378 10.1016/j.bmc.2010.02.022 Unchecked 8
20219378 10.1016/j.bmc.2010.02.022 Yersinia pseudotuberculosis 4
20219378 10.1016/j.bmc.2010.02.022 Escherichia coli 2
32278712 10.1016/j.bmc.2020.115470 Unchecked 2
32278712 10.1016/j.bmc.2020.115470 No relevant target 2
16263280 10.1016/j.bmcl.2005.09.058 Plasmodium falciparum 1
20219378 10.1016/j.bmc.2010.02.022 J774 1
25582598 10.1016/j.bmcl.2014.11.067 Histone chaperone ASF1A 1
25982329 10.1016/j.ejmech.2015.04.042 Staphylococcus aureus 1
25982329 10.1016/j.ejmech.2015.04.042 Bacillus subtilis 1
32278712 10.1016/j.bmc.2020.115470 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine