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Compound Detail

CHEMBL423361

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O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423361
Phase Preclinical
Structure Type MOL
InChI Key GSYXUBWRYIWXJK-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
3.52
ALogP
5
HBA
1
HBD
59.9
PSA (Ų)
0.79
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 C24H32N4O2
MW 408.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

Ki 4 meas. best 9.48
IC50 3 meas. best 9.11
Kd 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.48 9.27 0.3 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 9.11 9.11 0.8 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 8.68 8.68 2.1 1
Cavia porcellus
CHEMBL369
 Kd 8.0 8.0 10.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.44 6.44 364.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.33 nM 9.48 Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK2... 21520940
5-hydroxytryptamine receptor 1A Ki = 0.33 nM 9.48 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA... 22000209
5-hydroxytryptamine receptor 1A IC50 = 0.77 nM 9.11 Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK2... 21520940
5-hydroxytryptamine receptor 1A IC50 = 0.77 nM 9.11 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 EBNA... 22000209
5-hydroxytryptamine receptor 1A Ki = 1.4 nM 8.85 Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition cons... 35939391
5-hydroxytryptamine receptor 1A IC50 = 2.1 nM 8.68 In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT i... 10669570
Cavia porcellus Kd = 10.0 nM 8.0 Ability to antagonize the 8-OH-DPAT-induced contractions of a strip of guinea pi... 10669570
Alpha-1A adrenergic receptor Ki = 364.0 nM 6.44 Binding affinity to alpha 1A adrenergic receptor (unknown origin) assessed as in... 35939391

Literature References

PubMed DOI Target Context # Activities
10669570 10.1021/jm991088y Rattus norvegicus 4
21520940 10.1021/jm1009956 5-hydroxytryptamine receptor 1A 2
22000209 10.1016/j.ejmech.2011.06.023 5-hydroxytryptamine receptor 1A 2
10669570 10.1021/jm991088y 5-hydroxytryptamine receptor 1A 1
10669570 10.1021/jm991088y Unchecked 1
10669570 10.1021/jm991088y Cavia porcellus 1
35939391 10.1021/acs.jmedchem.2c00633 Alpha-1A adrenergic receptor 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine