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Compound Detail

CHEMBL38288

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COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38288
Phase Preclinical
Structure Type MOL
InChI Key UMTDAKAAYOXIKU-HXUWFJFHSA-N
5
Targets
14
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

395.6
MW (Da)
3.52
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N3O2
MW 395.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 7 meas. best 7.82
Ki 6 meas. best 7.55
Kd 1 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 8.9 8.9 1.3 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.82 7.7 15.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.77 7.77 16.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.55 7.52 27.9 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.75 6.58 176.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.05 5.995 897.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 5.86 5.86 1393.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 5.83 5.78 1490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Kd = 1.259 nM 8.9 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A IC50 = 15.0 nM 7.82 In vitro binding affinity to 5-hydroxytryptamine 1A receptor using [125I](R)-(+)... 7799409
5-hydroxytryptamine receptor 1A IC50 = 15.5 nM 7.81 In vitro binding affinity towards the 5-hydroxytryptamine 1A receptor was evalua... 8496920
5-hydroxytryptamine receptor 1A IC50 = 16.9 nM 7.77 Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells co-expres... 29730027
5-hydroxytryptamine receptor 1A Ki = 27.9 nM 7.55 Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A recept... 9111299
5-hydroxytryptamine receptor 1A Ki = 32.36 nM 7.49 Binding affinity at 5-hydroxytryptamine 1A receptor 7562940
5-hydroxytryptamine receptor 1A IC50 = 33.9 nM 7.47 In vitro radioligand binding assay on 5-hydroxytryptamine 1A receptor using [3H]... 9111299
D(2) dopamine receptor Ki = 176.0 nM 6.75 In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using... 9111299
D(2) dopamine receptor Ki = 389.05 nM 6.41 In vitro binding affinity towards Dopamine receptor D2 in rat striatum was deter... 7562940
Adrenergic receptor alpha-1 Ki = 897.0 nM 6.05 In vitro radioligand binding assay on adrenaline Alpha-1 adrenergic receptor of ... 9111299
Adrenergic receptor alpha-1 Ki = 1148.15 nM 5.94 In vitro binding affinity towards Alpha-1 adrenergic receptor in rat cortex was ... 7562940
Serotonin 2 (5-HT2) receptor IC50 = 1393.0 nM 5.86 In vitro binding affinity towards the 5-hydroxytryptamine 2 receptor at 10 e-6 M 8496920
Adrenergic receptor alpha-1 IC50 = 1490.0 nM 5.83 In vitro radioligand binding assay on adrenaline Alpha-1 adrenergic receptor of ... 9111299
Adrenergic receptor alpha-1 IC50 = 1878.0 nM 5.73 In vitro binding affinity towards the alpha-1 receptor at 10 e-6 M 8496920

Literature References

PubMed DOI Target Context # Activities
8064802 10.1021/jm00043a014 Mus musculus 7
7562940 10.1021/jm00020a020 Rattus norvegicus 5
8064802 10.1021/jm00043a014 Rattus norvegicus 4
29730027 10.1016/j.bmcl.2018.04.059 5-hydroxytryptamine receptor 1A 4
9111299 10.1021/jm960760d 5-hydroxytryptamine receptor 1A 2
8496920 10.1021/jm00062a028 Rattus norvegicus 2
7562940 10.1021/jm00020a020 Adrenergic receptor alpha-1 2
7562940 10.1021/jm00020a020 D(2) dopamine receptor 2
9111299 10.1021/jm960760d Adrenergic receptor alpha-1 2
24900506 10.1021/ml300064v Mus musculus 2
7562940 10.1021/jm00020a020 5-hydroxytryptamine receptor 1A 2
8496920 10.1021/jm00062a028 5-hydroxytryptamine receptor 1A 1
8496920 10.1021/jm00062a028 D(2) dopamine receptor 1
8496920 10.1021/jm00062a028 D(1A) dopamine receptor 1
8496920 10.1021/jm00062a028 Serotonin 2 (5-HT2) receptor 1
8496920 10.1021/jm00062a028 5-hydroxytryptamine receptor 2C 1
8496920 10.1021/jm00062a028 5-hydroxytryptamine receptor 1B 1
7799409 10.1021/jm00052a018 5-hydroxytryptamine receptor 1A 1
7562940 10.1021/jm00020a020 Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
7562940 10.1021/jm00020a020 Unchecked 1

Data from ChEMBL 36 via Core Engine