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Compound Detail

CHEMBL225284

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CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225284
Phase Preclinical
Structure Type MOL
InChI Key JNBBJUHCODFLEG-UHFFFAOYSA-N
6
Targets
16
Activities
3
Assay Types
3
PK Parameters
16
Publications
0
Known Names

Molecular Properties

451.7
MW (Da)
5.28
ALogP
4
HBA
1
HBD
35.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3OS
MW 451.68
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

Ki 14 meas. best 9.66
EC50 1 meas. best 5.59
Kd 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.66 7.875 0.2 4
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 9.66 9.065 0.2 4
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 9.66 9.66 0.2 3
D(2) dopamine receptor
CHEMBL217
 Ki 8.14 8.14 7.3 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Kd 7.7 7.7 19.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.28 7.28 52.7 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.49 6.49 326.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 5.59 5.59 2560.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 686.33 nM Mus musculus
Cmax 0.58 ug/g Mus musculus
T1/2 0.3333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 0.22 nM 9.66 Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 c... 15588097
5-hydroxytryptamine receptor 7 Ki = 0.22 nM 9.66 Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells af... 24675176
5-hydroxytryptamine receptor 7 Ki = 0.22 nM 9.66 Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells af... 25128671
5-hydroxytryptamine receptor 7 Ki = 0.22 nM 9.66 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells aft... 25555143
5-hydroxytryptamine receptor 7 Ki = 0.22 nM 9.66 Displacement of [3H]LSD from rat cloned 5-Hydroxytryptamine receptor 7 after 60 ... 26390077
5-hydroxytryptamine receptor 7 Ki = 0.22 nM 9.66 Displacement of [3H]LSD from rat recombinant 5-HT7 receptor expressed in HEK293 ... 29767995
5-hydroxytryptamine receptor 1A Ki = 0.22 nM 9.66 Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane as... 38552597
D(2) dopamine receptor Ki = 7.3 nM 8.14 Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long recepto... 17649988
5-hydroxytryptamine receptor 7 Kd = 19.95 nM 7.7 Activity at SB-269970 desensitized 5HT7 receptor assessed as reduction of substa... 15588097
5-hydroxytryptamine receptor 1A Ki = 52.7 nM 7.28 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal ... 15588097
5-hydroxytryptamine receptor 1A Ki = 52.7 nM 7.28 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 ce... 24675176
5-hydroxytryptamine receptor 1A Ki = 52.7 nM 7.28 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 c... 25128671
5-hydroxytryptamine receptor 1A Ki = 52.7 nM 7.28 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cel... 25555143
5-hydroxytryptamine receptor 7 Ki = 52.7 nM 7.28 Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane ass... 38552597
5-hydroxytryptamine receptor 2A Ki = 326.0 nM 6.49 Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex memb... 15588097
5-hydroxytryptamine receptor 7 EC50 = 2560.0 nM 5.59 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
18800769 10.1021/jm800615e Mus musculus 4
15588097 10.1021/jm049702f Unchecked 2
15588097 10.1021/jm049702f 5-hydroxytryptamine receptor 1A 1
15588097 10.1021/jm049702f 5-hydroxytryptamine receptor 2A 1
17649988 10.1021/jm070487n D(2) dopamine receptor 1
24675176 10.1016/j.ejmech.2014.03.005 5-hydroxytryptamine receptor 1A 1
24675176 10.1016/j.ejmech.2014.03.005 5-hydroxytryptamine receptor 7 1
25128671 10.1016/j.ejmech.2014.08.023 5-hydroxytryptamine receptor 7 1
25128671 10.1016/j.ejmech.2014.08.023 5-hydroxytryptamine receptor 1A 1
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 7 1
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 1A 1
26390077 10.1021/acs.jmedchem.5b00982 5-hydroxytryptamine receptor 7 1
29767995 10.1021/acs.jmedchem.7b01898 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