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Compound Detail

CHEMBL65231

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Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4)CC3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65231
Phase Preclinical
Structure Type MOL
InChI Key NPFKLNZJQFUMPY-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.72
ALogP
3
HBA
2
HBD
52.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O
MW 321.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.90

Activity Summary

IC50 4 meas. best 8.09
Ki 3 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 Ki 8.82 8.82 1.5 2
Glutamate receptor ionotropic, NMDA 2B
CHEMBL311
 Ki 8.51 8.51 3.1 1
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 8.09 7.62 8.2 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.17 6.17 670.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.8 mL.min-1.kg-1 Rattus norvegicus
CL 0.6 mL.min-1.kg-1 Canis lupus familiaris
F 20.0 % Rattus norvegicus
F 90.0 % Canis lupus familiaris
T1/2 8.0 hr Rattus norvegicus
T1/2 6.7 hr Canis lupus familiaris
T1/2 8.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2B Ki = 1.5 nM 8.82 Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)ci... 15056006
Glutamate NMDA receptor; GRIN1/GRIN2B Ki = 1.5 nM 8.82 Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR1a/NR2b r... 20875744
Glutamate receptor ionotropic, NMDA 2B Ki = 3.09 nM 8.51 Displacement of [3H]ifenprodil from NR2B receptor in rat cortical synaptic membr... 20875744
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 8.2 nM 8.09 In vitro inhibition of Glu/Gly stimulated [Ca2+] influx in LtK-cells expressing ... 15056006
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 8.2 nM 8.09 Antagonist activity at NR1/NR2B receptor assessed as inhibition of Glu/Gly induc... 21453995
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 209.2 nM 6.68 Antagonist activity against NR1a/NR2B receptor transfected in human HEK293 cells... 21453995
Adrenergic receptor alpha-1 IC50 = 670.0 nM 6.17 In vitro inhibitory activity against alpha-1 adrenergic receptor binding to rat ... 15056006

Literature References

PubMed DOI Target Context # Activities
15056006 10.1021/jm030483s Rattus norvegicus 4
15056006 10.1021/jm030483s Canis familiaris 3
15056006 10.1021/jm030483s Glutamate NMDA receptor; GRIN1/GRIN2B 2
21453995 10.1016/j.ejmech.2011.03.013 Glutamate NMDA receptor; GRIN1/GRIN2B 2
15056006 10.1021/jm030483s Voltage-gated inwardly rectifying potassium channel KCNH2 1
15056006 10.1021/jm030483s Adrenergic receptor alpha-1 1
20875744 10.1016/j.bmc.2010.08.053 Glutamate receptor ionotropic, NMDA 2B 1
20875744 10.1016/j.bmc.2010.08.053 Glutamate NMDA receptor; GRIN1/GRIN2B 1
21453995 10.1016/j.ejmech.2011.03.013 Rattus norvegicus 1
21453995 10.1016/j.ejmech.2011.03.013 Plasma 1
21453995 10.1016/j.ejmech.2011.03.013 Glutamate NMDA receptor; GRIN1/GRIN2A 1

Data from ChEMBL 36 via Core Engine