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Compound Detail

CHEMBL69257

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O=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69257
Phase Preclinical
Structure Type MOL
InChI Key JBQOYPLKTTXLSQ-UHFFFAOYSA-N
7
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
5.17
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O
MW 386.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.06

Activity Summary

Ki 23 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.7 8.6631 2.0 13
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.3 7.3 50.1 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.01 7.01 97.7 3
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 7.01 7.01 98.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.98 6.98 104.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.77 6.77 169.0 3
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.28 6.28 524.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 5-hydroxytryptamine 7 receptor (human cloned receptor) ... 10669560
5-hydroxytryptamine receptor 7 Ki = 2.0 nM 8.7 Binding affinity towards human 5-hydroxytryptamine 7 receptor 12825922
5-hydroxytryptamine receptor 7 Ki = 2.1 nM 8.68 Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells us... 12161155
5-hydroxytryptamine receptor 7 Ki = 2.13 nM 8.67 Antagonist activity at 5-HT7 receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 7 Ki = 2.14 nM 8.67 Binding affinity to 5-HT7 receptor (unknown origin) 29767995
5-hydroxytryptamine receptor 7 Ki = 2.14 nM 8.67 Displacement of [3H]5-CT from recombinant human 5-HT7 receptor expressed in COS-... 29910079
5-hydroxytryptamine receptor 7 Ki = 2.14 nM 8.67 Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells af... 25128671
5-hydroxytryptamine receptor 7 Ki = 2.138 nM 8.67 Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK2... 22277589
5-hydroxytryptamine receptor 7 Ki = 2.138 nM 8.67 Compound was evaluated for its ability to displace [3H]5-CT binding from cloned ... 10052959
5-hydroxytryptamine receptor 7 Ki = 2.138 nM 8.67 Binding affinity to human recombinant 5-hydroxytryptamine 7 receptor in mammalia... 12014957
5-hydroxytryptamine receptor 7 Ki = 2.138 nM 8.67 Ability to displace the radioligand [3H]5-carboximidotryptamine ([3H]-5-CT) from... 12467617
5-hydroxytryptamine receptor 7 Ki = 3.311 nM 8.48 Binding affinity to 5HT7 receptor 20022748
5-hydroxytryptamine receptor 7 Ki = 50.12 nM 7.3 Binding affinity towards 5-hydroxytryptamine receptor 7 on rat hypothalamus memb... 14667218
Serotonin 2 (5-HT2) receptor Ki = 98.0 nM 7.01 Binding affinity towards 5-HT2 receptor 12825922
Serotonin 2 (5-HT2) receptor Ki = 97.72 nM 7.01 Binding affinity towards 5-hydroxytryptamine 2 receptor by the displacement of [... 12467617
Serotonin 2 (5-HT2) receptor Ki = 97.72 nM 7.01 In vitro binding affinity to 5-hydroxytryptamine 2 receptor of rat cerebral cort... 12014957
Serotonin 2 (5-HT2) receptor Ki = 97.72 nM 7.01 Compound was evaluated for its ability to displace [3H]ketanserin binding from c... 10052959
D(2) dopamine receptor Ki = 104.71 nM 6.98 Compound was evaluated for its ability to displace [3H]spiperone binding from Do... 10052959
5-hydroxytryptamine receptor 1A Ki = 169.82 nM 6.77 Compound was evaluated for its ability to displace [3H]8-OH-DPAT binding from hu... 10052959

Literature References

PubMed DOI Target Context # Activities
14667218 10.1021/jm030841r 5-hydroxytryptamine receptor 7 2
12014957 10.1021/jm0104264 Serotonin 2 (5-HT2) receptor 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 1A 1
25128671 10.1016/j.ejmech.2014.08.023 5-hydroxytryptamine receptor 1A 1
22277589 10.1016/j.bmc.2011.12.039 5-hydroxytryptamine receptor 7 1
20022748 10.1016/j.bmcl.2009.12.027 5-hydroxytryptamine receptor 7 1
10052959 10.1021/jm980519u D(2) dopamine receptor 1
10052959 10.1021/jm980519u 5-hydroxytryptamine receptor 6 1
10052959 10.1021/jm980519u 5-hydroxytryptamine receptor 4 1
10052959 10.1021/jm980519u 5-hydroxytryptamine receptor 1A 1
10052959 10.1021/jm980519u Serotonin 2 (5-HT2) receptor 1
10052959 10.1021/jm980519u 5-hydroxytryptamine receptor 7 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 7 1
12014957 10.1021/jm0104264 5-hydroxytryptamine receptor 7 1
10669560 10.1021/jm991151j 5-hydroxytryptamine receptor 7 1
12467617 10.1016/s0960-894x(02)00842-9 Serotonin 2 (5-HT2) receptor 1
12467617 10.1016/s0960-894x(02)00842-9 5-hydroxytryptamine receptor 7 1
12467617 10.1016/s0960-894x(02)00842-9 ADMET 1
12467617 10.1016/s0960-894x(02)00842-9 Rattus norvegicus 1
12161155 10.1016/s0960-894x(02)00438-9 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine