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Compound Detail

CHEMBL1322039

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CCOC(=O)c1nc(Nc2ccc(Nc3ccccc3)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1322039
Phase Preclinical
Structure Type MOL
InChI Key UNOMFBSHXIYLIY-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
5.29
ALogP
6
HBA
2
HBD
76.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O2
MW 384.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.02

Activity Summary

EC50 7 meas. best 5.01
IC50 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.61 5.61 2481.1 1
Streptokinase A
CHEMBL1293228
 EC50 5.01 5.01 9844.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 EC50 4.99 4.935 10143.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 4.99 4.99 10240.0 1
Neuropeptide Y receptor type 1
CHEMBL4777
 EC50 4.96 4.92 10864.0 2
Streptococcus
CHEMBL612313
 EC50 4.89 4.89 12806.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 55 IC50 = 2481.06 nM 5.61 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
Streptokinase A EC50 = 9844.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 10240.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Neuropeptide Y receptor type 2 EC50 = 10143.0 nM 4.99 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response as... -
Neuropeptide Y receptor type 1 EC50 = 10864.0 nM 4.96 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-... -
Streptococcus EC50 = 12806.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Neuropeptide Y receptor type 1 EC50 = 13166.0 nM 4.88 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for potentiators or agonists ... -
Neuropeptide Y receptor type 2 EC50 = 13219.0 nM 4.88 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response as... -

Data from ChEMBL 36 via Core Engine