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Compound Detail

CHEMBL1497597

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Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1497597
Phase Preclinical
Structure Type MOL
InChI Key OBGXZGAQYJHMLA-UHFFFAOYSA-N
Parent Compound CHEMBL1622710
Active Moiety CHEMBL1622710
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.72
ALogP
5
HBA
2
HBD
63.2
PSA (Ų)
0.44
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 C23H22Cl3N3O2
MW 478.81
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.06

Activity Summary

IC50 6 meas. best 5.08
EC50 3 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.54 5.54 2910.0 1
HEK293
CHEMBL614818
 IC50 5.08 5.08 8269.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.0 5.0 10000.0 1
Insulin-degrading enzyme
CHEMBL1293287
 EC50 4.95 4.675 11177.0 2
Unchecked
CHEMBL612545
 IC50 4.59 4.4533 25950.0 3
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 4.48 4.48 33371.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2910.0 nM 5.54 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
HEK293 IC50 = 8269.0 nM 5.08 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
X-box-binding protein 1 IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Insulin-degrading enzyme EC50 = 11177.0 nM 4.95 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Unchecked IC50 = 25950.0 nM 4.59 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Calpain-2 catalytic subunit IC50 = 33371.27 nM 4.48 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -
Unchecked IC50 = 35080.0 nM 4.46 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Insulin-degrading enzyme EC50 = 40117.0 nM 4.4 PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... -
Unchecked IC50 = 49410.0 nM 4.31 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine