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Compound Detail

CHEMBL1453996

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CN1CCN(c2ccc(-c3ccc4ccccc4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1453996
Phase Preclinical
Structure Type MOL
InChI Key NFZVJHWAJYJGOY-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.65
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.72
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 C20H21N3
MW 303.41
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.34

Activity Summary

EC50 5 meas. best 7.41
IC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.41 6.7425 39.0 4
X-box-binding protein 1
CHEMBL1741176
 IC50 6.8 6.8 160.0 1
Krueppel-like factor 5
CHEMBL1293249
 IC50 6.78 6.78 165.9 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.02 6.02 953.0 1
Unchecked
CHEMBL612545
 IC50 4.57 4.57 26643.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 39.0 nM 7.41 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 123.0 nM 6.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 134.0 nM 6.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
X-box-binding protein 1 IC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Krueppel-like factor 5 IC50 = 165.88 nM 6.78 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Luciferin 4-monooxygenase EC50 = 953.0 nM 6.02 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked EC50 = 1664.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 26643.0 nM 4.57 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -

Data from ChEMBL 36 via Core Engine