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Compound Detail

CHEMBL305904

ETOXADROL
🧪 Phase II
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🧪 Phase II
CC[C@]1(c2ccccc2)OC[C@H]([C@@H]2CCCCN2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305904
Name ETOXADROL
Phase Phase II
Structure Type MOL
InChI Key INOYCBNLWYEPSB-XHSDSOJGSA-N

Known Names

Etoxadrol NSC-288020
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
2
Known Names

Molecular Properties

261.4
MW (Da)
2.81
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Year 1970

Extended Properties

Molecular Formula C16H23NO2
MW 261.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.89

Activity Summary

Ki 7 meas. best 7.7
IC50 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.7 7.6733 20.0 3
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 Ki 7.66 7.66 22.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.97 6.97 107.0 1
Glutamate NMDA receptor
CHEMBL1907608
 Ki 6.97 6.97 107.0 2
Rattus norvegicus
CHEMBL376
 Ki 6.97 6.97 107.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 20.0 nM 7.7 Displacement of [3H]-(+)-MK801 from NMDA receptor PCP binding site 21444132
Unchecked Ki = 22.0 nM 7.66 Displacement of [3H]-(+)-MK801 from NMDA receptor PCP binding site in pig cortex... 21444132
Unchecked Ki = 22.0 nM 7.66 Displacement of [3H]MK801 from NMDA receptor PCP binding site in guinea pig brai... 26430967
Glutamate NMDA receptor; GRIN1/GRIN2A Ki = 22.0 nM 7.66 Binding affinity to NMDA receptor (unknown origin) 26430967
Glutamate NMDA receptor IC50 = 107.0 nM 6.97 Evaluated for their affinity at the PCP site for displacement of [3H]TCP in rat ... 8459395
Glutamate NMDA receptor Ki = 107.0 nM 6.97 Displacement of [3H]TCP from tissue homogenate preparation of whole rat brain mi... 2903930
Rattus norvegicus Ki = 107.0 nM 6.97 Displacement of [3H]TCP from PCP receptor in tissue preparation of whole rat bra... 1349351
Glutamate NMDA receptor Ki = 107.0 nM 6.97 Displacement of [3H]TCP from NMDA receptor PCP binding site in rat brain 21444132

Literature References

PubMed DOI Target Context # Activities
21444132 10.1016/j.ejmech.2011.02.070 Unchecked 2
2903930 10.1021/jm00120a004 Glutamate NMDA receptor 1
2903930 10.1021/jm00120a004 Rattus norvegicus 1
8459395 10.1021/jm00058a002 Glutamate NMDA receptor 1
1349351 10.1021/jm00086a001 Rattus norvegicus 1
21444132 10.1016/j.ejmech.2011.02.070 Glutamate NMDA receptor 1
26430967 10.1021/acs.jmedchem.5b01214 Unchecked 1
26430967 10.1021/acs.jmedchem.5b01214 Glutamate NMDA receptor; GRIN1/GRIN2A 1

Data from ChEMBL 36 via Core Engine