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Compound Detail

CHEMBL3189810

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O=C(N/N=C/c1cc(Br)c(Br)s1)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3189810
Phase Preclinical
Structure Type MOL
InChI Key FGVWQPVNYBYARX-GIDUJCDVSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.1
MW (Da)
3.43
ALogP
4
HBA
1
HBD
54.4
PSA (Ų)
0.65
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 C11H7Br2N3OS
MW 389.07
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.01

Activity Summary

EC50 2 meas. best 5.02
IC50 2 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.67 5.21 2130.5 2
Unchecked
CHEMBL612545
 EC50 5.02 4.9 9580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 2130.5 nM 5.67 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Unchecked EC50 = 9580.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 16795.0 nM 4.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
HEK293 IC50 = 17883.0 nM 4.75 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine