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Compound Detail

CHEMBL3193419

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O=C(N/N=C\c1c(O)ccc2ccccc12)c1cncc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3193419
Phase Preclinical
Structure Type MOL
InChI Key IWOHZWZWRCQEFS-JMIUGGIZSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
3.47
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.55
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 C17H12BrN3O2
MW 370.21
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.43

Activity Summary

EC50 12 meas. best 6.47
IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.47 5.3067 342.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.16 6.16 689.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.88 5.88 1312.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.85 5.85 1402.0 1
Streptococcus
CHEMBL612313
 EC50 5.45 5.45 3589.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.1467 4010.0 3
HEK293
CHEMBL614818
 EC50 4.91 4.91 12393.0 1
3C-like protease
CHEMBL1293307
 IC50 4.84 4.84 14422.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 342.0 nM 6.47 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 689.0 nM 6.16 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 792.0 nM 6.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptokinase A EC50 = 1312.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 1402.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3589.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 4010.0 nM 5.4 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 7069.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 8205.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence-based counterscreen for inhibitors of the SARS co... -
Unchecked EC50 = 8515.0 nM 5.07 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 10265.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 11200.0 nM 4.95 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
HEK293 EC50 = 12393.0 nM 4.91 PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... -
3C-like protease IC50 = 14422.0 nM 4.84 PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screenin... -
Unchecked EC50 = 86800.0 nM 4.06 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -

Data from ChEMBL 36 via Core Engine