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Compound Detail

CHEMBL1310617

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OCCCNc1nccc(-c2cc(Nc3cccc(Cl)c3)ncn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1310617
Phase Preclinical
Structure Type MOL
InChI Key GIYJWNPAJFHPEI-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
3.12
ALogP
7
HBA
3
HBD
95.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClN6O
MW 356.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.44

Activity Summary

IC50 5 meas. best 6.52
EC50 4 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
X-box-binding protein 1
CHEMBL1741176
 IC50 6.52 6.52 300.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 6.52 6.52 300.0 1
Jurkat
CHEMBL397
 IC50 6.5 6.5 320.0 1
Unchecked
CHEMBL612545
 IC50 6.26 5.825 550.0 2
Unchecked
CHEMBL612545
 EC50 5.73 5.5467 1861.0 3
Heat shock factor protein 1
CHEMBL5313
 EC50 5.42 5.42 3799.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
X-box-binding protein 1 IC50 = 300.0 nM 6.52 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 300.0 nM 6.52 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Jurkat IC50 = 320.0 nM 6.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 550.0 nM 6.26 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Unchecked EC50 = 1861.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 2335.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Heat shock factor protein 1 EC50 = 3799.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 4100.0 nM 5.39 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Unchecked EC50 = 5296.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine