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Compound Detail

CHEMBL12702

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COc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12702
Phase Preclinical
Structure Type MOL
InChI Key MUBNQYJQCBLICS-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.21
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3O2
MW 419.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

Ki 8 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.67 8.3583 2.1 6
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.95 6.95 112.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 2.138 nM 8.67 Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO ce... 18361484
5-hydroxytryptamine receptor 7 Ki = 5.012 nM 8.3 Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor was de... 14667218
5-hydroxytryptamine receptor 7 Ki = 5.012 nM 8.3 Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor using ... 10843226
5-hydroxytryptamine receptor 7 Ki = 5.0 nM 8.3 Displacement of [3H]5-CT from human 5HT7 receptor expressed in in COS7 cells inc... 31253535
5-hydroxytryptamine receptor 7 Ki = 5.129 nM 8.29 Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalia... 12014957
5-hydroxytryptamine receptor 7 Ki = 5.129 nM 8.29 Compound was evaluated for its ability to displace [3H]5-CT binding from cloned ... 10052959
Serotonin 2 (5-HT2) receptor Ki = 112.2 nM 6.95 In vitro binding affinity to 5-hydroxytryptamine 2 receptor of rat cerebral cort... 12014957
Serotonin 2 (5-HT2) receptor Ki = 112.2 nM 6.95 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
18361484 10.1021/jm070279v 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