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Compound Detail

CHEMBL1165411

DEXOXADROL
🧪 Phase II
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🧪 Phase II
c1ccc(C2(c3ccccc3)OC[C@H]([C@@H]3CCCCN3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165411
Name DEXOXADROL
Phase Phase II
Structure Type MOL
InChI Key HGKAMARNFGKMLC-RBUKOAKNSA-N

Known Names

Dexoxadrol
4
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

309.4
MW (Da)
3.45
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Year 1962

Extended Properties

Molecular Formula C20H23NO2
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.69

Activity Summary

Ki 26 meas. best 7.96
IC50 1 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 IC50 8.01 8.01 9.7 1
Unchecked
CHEMBL612545
 Ki 7.96 7.6273 10.9 22
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 Ki 7.72 7.72 19.0 1
Glutamate NMDA receptor
CHEMBL1907608
 Ki 6.98 6.965 104.0 2
Rattus norvegicus
CHEMBL376
 Ki 6.95 6.95 112.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2A IC50 = 9.7 nM 8.01 Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed... 26430967
Unchecked Ki = 11.0 nM 7.96 Displacement of [3H]-(+)-MK801 from PCP binding site of NMDA receptor from pig b... 20451396
Unchecked Ki = 11.0 nM 7.96 Displacement of [3H]-(+)-MK801 from PCP binding site of NMDA receptor from pig b... 20451396
Unchecked Ki = 10.9 nM 7.96 Displacement of [3H]-(+)-MK-801 from NMDA receptor phencyclidine binding site in... 20965735
Unchecked Ki = 11.0 nM 7.96 Displacement of [3H]-(+)-MK801 from pig brain phencyclidine binding site of NMDA... -
Unchecked Ki = 11.4 nM 7.94 Displacement of [3H]-(+)-MK-801 from NMDA receptor phencyclidine binding site in... 20965735
Glutamate NMDA receptor; GRIN1/GRIN2A Ki = 19.0 nM 7.72 Binding affinity to NMDA receptor (unknown origin) 26430967
Unchecked Ki = 19.0 nM 7.72 Displacement of [3H]MK801 from NMDA receptor PCP binding site in guinea pig brai... 26430967
Unchecked Ki = 19.0 nM 7.72 Displacement of [3H]-(+)-MK801 from NMDA receptor PCP binding site in pig cortex... 21444132
Unchecked Ki = 23.0 nM 7.64 Displacement of [3H]-(+)-MK801 from NMDA receptor PCP binding site 21444132
Unchecked Ki = 25.0 nM 7.6 Displacement of [3H](+)-MK801 from PCP binding site of NMDA receptor in pig brai... 28704758
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-(+)-MK-801 from N-methyl D-aspartate receptor phencyclidine... 25458498
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-(+)-MK-801 from NMDA PCP binding site in pig brain cortex m... 31255496
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-(+)-MK-801 from PCP binding site of NMDA receptor in pig br... 31648876
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-(+)-MK-801 from PCP binding site of NMDA receptor in pig br... 30108812
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-(+)-MK-801 from NMDA receptor PCP binding site in pig brain... 29289890
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-(+)-MK-801 from PCP binding site of NMDA receptor in pig br... 29254894
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-(+)-MK-801 from PCP binding site of NMDA receptor in pig br... 28797770
Unchecked Ki = 32.0 nM 7.5 Binding affinity to PCP binding site of NMDA receptor (unknown origin) by radiol... 26750254
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]-(+)-MK801 from NMDA receptor PCP binding site in pig brain ... 26531150

Literature References

PubMed DOI Target Context # Activities
30108812 10.1039/C6MD00621C Unchecked 2
20451396 10.1016/j.bmc.2010.04.002 Unchecked 2
20965735 10.1016/j.bmc.2010.09.047 Unchecked 2
31129453 10.1016/j.ejmech.2019.05.034 Unchecked 2
21444132 10.1016/j.ejmech.2011.02.070 Unchecked 2
28797770 10.1016/j.bmc.2017.07.059 Unchecked 2
26430967 10.1021/acs.jmedchem.5b01214 Glutamate NMDA receptor; GRIN1/GRIN2A 2
25062506 10.1021/jm500940q Unchecked 1
28797770 10.1016/j.bmc.2017.07.059 Sigma non-opioid intracellular receptor 1 1
28797770 10.1016/j.bmc.2017.07.059 Glutamate NMDA receptor; GRIN1/GRIN2B 1
31129453 10.1016/j.ejmech.2019.05.034 Sigma intracellular receptor 2 1
26750254 10.1016/j.bmcl.2015.12.067 Unchecked 1
26531150 10.1016/j.bmcl.2015.10.076 Unchecked 1
26430967 10.1021/acs.jmedchem.5b01214 Unchecked 1
2903930 10.1021/jm00120a004 Glutamate NMDA receptor 1
25458498 10.1016/j.bmc.2014.10.004 Unchecked 1
- 10.1039/C0MD00017E Unchecked 1
23013229 10.1021/jm301166m Unchecked 1
21444132 10.1016/j.ejmech.2011.02.070 Glutamate NMDA receptor 1
20965739 10.1016/j.bmc.2010.09.026 Unchecked 1

Data from ChEMBL 36 via Core Engine