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Compound Detail

CHEMBL224820

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COc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224820
Phase Preclinical
Structure Type MOL
InChI Key HNLISXDOJMLKAY-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
4.57
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O2
MW 435.61
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

Ki 6 meas. best 8.18
EC50 1 meas. best 5.2
Kd 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.18 8.18 6.6 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.18 8.18 6.6 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.07 8.07 8.6 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.07 8.07 8.6 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Kd 8.02 8.02 9.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.58 7.58 26.4 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 5.2 5.2 6320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 6.64 nM 8.18 Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 c... 15588097
5-hydroxytryptamine receptor 7 Ki = 6.6 nM 8.18 Displacement of [3H]LSD from rat cloned 5-Hydroxytryptamine receptor 7 after 60 ... 26390077
5-hydroxytryptamine receptor 1A Ki = 6.64 nM 8.18 Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane as... 38552597
5-hydroxytryptamine receptor 1A Ki = 8.6 nM 8.07 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal ... 15588097
5-hydroxytryptamine receptor 7 Ki = 8.6 nM 8.07 Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane ass... 38552597
5-hydroxytryptamine receptor 7 Kd = 9.55 nM 8.02 Activity at SB-269970 desensitized 5HT7 receptor assessed as reduction of substa... 15588097
D(2) dopamine receptor Ki = 26.4 nM 7.58 Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long recepto... 17649988
5-hydroxytryptamine receptor 7 EC50 = 6320.0 nM 5.2 Activity at 5HT7 receptor assessed as relaxation of substance P-induced contract... 15588097

Literature References

PubMed DOI Target Context # Activities
15588097 10.1021/jm049702f 5-hydroxytryptamine receptor 7 4
15588097 10.1021/jm049702f 5-hydroxytryptamine receptor 1A 1
17649988 10.1021/jm070487n D(2) dopamine receptor 1
26390077 10.1021/acs.jmedchem.5b00982 5-hydroxytryptamine receptor 7 1
38552597 10.1016/j.bmc.2024.117698 5-hydroxytryptamine receptor 1A 1
38552597 10.1016/j.bmc.2024.117698 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine