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Compound Detail

CHEMBL1494293

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O=C(NN=C1c2ccccc2-c2ccccc21)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1494293
Phase Preclinical
Structure Type MOL
InChI Key IXDPBJGHJPDOSH-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.2
MW (Da)
4.61
ALogP
2
HBA
1
HBD
41.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13BrN2O
MW 377.24
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.20

Activity Summary

EC50 2 meas. best 5.4
IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.55 6.55 280.0 1
Unchecked
CHEMBL612545
 EC50 5.4 5.395 3996.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 280.0 nM 6.55 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked EC50 = 3996.0 nM 5.4 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 4023.0 nM 5.39 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Data from ChEMBL 36 via Core Engine