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Compound Detail

CHEMBL2397100

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COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2397100
Phase Preclinical
Structure Type MOL
InChI Key VYMILMYEENZHAR-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
3
PK Parameters
16
Publications
0
Known Names

Molecular Properties

467.9
MW (Da)
5.18
ALogP
5
HBA
0
HBD
57.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClNO5
MW 467.95
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.63

Activity Summary

EC50 6 meas. best 5.57
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 2C
CHEMBL4109
 EC50 5.57 5.57 2700.0 1
Glutamate receptor ionotropic, NMDA 2D
CHEMBL2591
 EC50 5.55 5.55 2800.0 1
Glutamate receptor ionotropic, NMDA 2C
CHEMBL4109
 IC50 5.52 5.52 3000.0 1
Glutamate NMDA receptor; Grin1/Grin2c
CHEMBL2096911
 EC50 5.39 5.345 4100.0 2
Ionotropic glutamate receptor NMDA 1/2D
CHEMBL3038506
 EC50 5.3 5.3 5000.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 2160.0 nM Mus musculus
Fu 0.0001 - Rattus norvegicus
T1/2 1.35 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 2C EC50 = 2700.0 nM 5.57 Positive allosteric modulation of GluN2C receptor (unknown origin) expressed in ... 29446949
Glutamate receptor ionotropic, NMDA 2D EC50 = 2800.0 nM 5.55 Positive allosteric modulation of GluN2D receptor (unknown origin) expressed in ... 29446949
Glutamate receptor ionotropic, NMDA 2C IC50 = 3000.0 nM 5.52 Cell-Based Assay: The assay involves using a cell line that expresses the NR1 su... -
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 4100.0 nM 5.39 Activity at rat recombinant GluN1/GluN2C receptor assessed as potentiation of gl... 23627311
Ionotropic glutamate receptor NMDA 1/2D EC50 = 5000.0 nM 5.3 Activity at rat recombinant GluN1/GluN2D receptor assessed as potentiation of gl... 23627311
Glutamate NMDA receptor; Grin1/Grin2c EC50 = 5011.87 nM 5.3 Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor express... 32538088
Ionotropic glutamate receptor NMDA 1/2D EC50 = 5011.87 nM 5.3 Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor express... 32538088

Literature References

PubMed DOI Target Context # Activities
32538088 10.1021/acs.jmedchem.9b01733 ADMET 5
23627311 10.1021/jm400177t Ionotropic glutamate receptor NMDA 1/2D 4
23627311 10.1021/jm400177t Glutamate NMDA receptor; Grin1/Grin2c 3
32538088 10.1021/acs.jmedchem.9b01733 Glutamate NMDA receptor; Grin1/Grin2c 3
32538088 10.1021/acs.jmedchem.9b01733 Ionotropic glutamate receptor NMDA 1/2D 3
23627311 10.1021/jm400177t Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23627311 10.1021/jm400177t Glutamate receptor ionotropic, kainate 2 1
23627311 10.1021/jm400177t Glutamate receptor 1 1
23627311 10.1021/jm400177t Glutamate NMDA receptor; Grin1/Grin2b 1
23627311 10.1021/jm400177t Glutamate NMDA receptor; Grin1/Grin2a 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2D 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2A 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2B 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2C 1
32538088 10.1021/acs.jmedchem.9b01733 No relevant target 1

Data from ChEMBL 36 via Core Engine