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Compound Detail

CHEMBL1319618

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O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1319618
Phase Preclinical
Structure Type MOL
InChI Key JZBXRUCPXQISGH-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.0
MW (Da)
3.41
ALogP
6
HBA
0
HBD
73.8
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 C13H7BrCl2N4O2
MW 402.04
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.23

Activity Summary

EC50 5 meas. best 5.69
IC50 3 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 5.74 5.74 1812.0 1
Unchecked
CHEMBL612545
 EC50 5.69 5.4567 2027.0 3
Mucolipin-3
CHEMBL1293243
 EC50 5.5 5.5 3150.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.42 5.42 3770.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.26 5.26 5550.0 1
Ion channel NompC
CHEMBL1293245
 EC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 1812.0 nM 5.74 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Unchecked EC50 = 2027.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 2507.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Mucolipin-3 EC50 = 3150.0 nM 5.5 PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for a... -
DNA damage-inducible transcript 3 protein IC50 = 3770.0 nM 5.42 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
X-box-binding protein 1 IC50 = 5550.0 nM 5.26 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked EC50 = 8370.0 nM 5.08 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi... -
Ion channel NompC EC50 = 11300.0 nM 4.95 PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose res... -

Data from ChEMBL 36 via Core Engine