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Compound Detail

CHEMBL428494

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O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccn2)CC1)CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428494
Phase Preclinical
Structure Type MOL
InChI Key FVUIPWOKUJXHAP-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.60
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.77
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 C24H30N4O
MW 390.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

Ki 7 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.73 8.712 1.9 5
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.27 7.27 53.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 1.862 nM 8.73 Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalia... 12014957
5-hydroxytryptamine receptor 7 Ki = 1.862 nM 8.73 Compound was evaluated for its ability to displace [3H]5-CT binding from cloned ... 10052959
5-hydroxytryptamine receptor 7 Ki = 1.995 nM 8.7 Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor was de... 14667218
5-hydroxytryptamine receptor 7 Ki = 1.995 nM 8.7 Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor using ... 10843226
5-hydroxytryptamine receptor 7 Ki = 2.0 nM 8.7 Displacement of [3H]5-CT from human 5HT7 receptor expressed in in COS7 cells inc... 31253535
Serotonin 2 (5-HT2) receptor Ki = 53.7 nM 7.27 In vitro binding affinity to 5-hydroxytryptamine 2 receptor of rat cerebral cort... 12014957
Serotonin 2 (5-HT2) receptor Ki = 53.7 nM 7.27 Compound was evaluated for its ability to displace [3H]ketanserin binding from c... 10052959

Literature References

PubMed DOI Target Context # Activities
14667218 10.1021/jm030841r 5-hydroxytryptamine receptor 7 1
12014957 10.1021/jm0104264 5-hydroxytryptamine receptor 7 1
12014957 10.1021/jm0104264 Serotonin 2 (5-HT2) receptor 1
10052959 10.1021/jm980519u 5-hydroxytryptamine receptor 7 1
10052959 10.1021/jm980519u Serotonin 2 (5-HT2) receptor 1
10843226 10.1016/s0960-894x(00)00166-9 5-hydroxytryptamine receptor 7 1
31253535 10.1016/j.bmc.2019.06.028 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine