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Compound Detail

CHEMBL1550862

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O=C(/C(=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1550862
Phase Preclinical
Structure Type MOL
InChI Key DFXBECUFRBOWLA-JXAWBTAJSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.8
MW (Da)
5.64
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15ClN2O
MW 358.83
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

EC50 5 meas. best 6.12
IC50 3 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.12 5.535 755.0 4
HEK293
CHEMBL614818
 IC50 5.79 5.3867 1628.0 3
Neurotensin receptor type 1
CHEMBL4123
 EC50 5.07 5.07 8480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 755.0 nM 6.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
HEK293 IC50 = 1628.0 nM 5.79 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 3136.0 nM 5.5 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 3704.0 nM 5.43 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 3929.0 nM 5.41 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 6660.0 nM 5.18 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Neurotensin receptor type 1 EC50 = 8480.0 nM 5.07 PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... -
HEK293 IC50 = 13392.0 nM 4.87 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -

Data from ChEMBL 36 via Core Engine