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Compound Detail

CHEMBL1984876

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C/C(=N\NC(=O)c1cccc(Br)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1984876
Phase Preclinical
Structure Type MOL
InChI Key GZJPBATWGXWPLE-LICLKQGHSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

318.2
MW (Da)
3.00
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.70
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 C14H12BrN3O
MW 318.17
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.96

Activity Summary

EC50 10 meas. best 6.15
IC50 5 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.15 5.695 714.0 6
Streptokinase A
CHEMBL1293228
 EC50 6.13 6.13 740.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.89 5.89 1291.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.74 5.74 1820.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.45 5.45 3515.0 1
Streptococcus
CHEMBL612313
 EC50 5.33 5.33 4735.0 1
Large ribosomal subunit protein eL19A
CHEMBL1741172
 EC50 4.68 4.68 20800.0 1
Unchecked
CHEMBL612545
 IC50 4.5 4.4 31550.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 714.0 nM 6.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Streptokinase A EC50 = 740.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 895.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 966.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Streptococcus sp. 'group A' EC50 = 1291.0 nM 5.89 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 1550.0 nM 5.81 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Kappa-type opioid receptor IC50 = 1820.0 nM 5.74 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 2360.0 nM 5.63 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Type-1 angiotensin II receptor IC50 = 3515.0 nM 5.45 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Streptococcus EC50 = 4735.0 nM 5.33 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Large ribosomal subunit protein eL19A EC50 = 20800.0 nM 4.68 PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... -
Unchecked EC50 = 30015.0 nM 4.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 31550.0 nM 4.5 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 36580.0 nM 4.44 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 54433.0 nM 4.26 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine