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Compound Detail

CHEMBL222755

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Cc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222755
Phase Preclinical
Structure Type MOL
InChI Key JINXBCRENWAIPY-UHFFFAOYSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.87
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O
MW 419.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

Ki 5 meas. best 7.82
EC50 1 meas. best 5.74
Kd 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.82 7.82 15.2 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Kd 7.8 7.8 15.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.84 6.84 143.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.58 6.58 262.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.55 6.55 279.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 5.74 5.74 1820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 15.2 nM 7.82 Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 c... 15588097
5-hydroxytryptamine receptor 7 Ki = 15.2 nM 7.82 Displacement of [3H]LSD from rat cloned 5-Hydroxytryptamine receptor 7 after 60 ... 26390077
5-hydroxytryptamine receptor 7 Kd = 15.85 nM 7.8 Activity at SB-269970 desensitized 5HT7 receptor assessed as reduction of substa... 15588097
D(2) dopamine receptor Ki = 143.0 nM 6.84 Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long recepto... 17649988
5-hydroxytryptamine receptor 2A Ki = 262.0 nM 6.58 Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex memb... 15588097
5-hydroxytryptamine receptor 1A Ki = 279.0 nM 6.55 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal ... 15588097
5-hydroxytryptamine receptor 7 EC50 = 1820.0 nM 5.74 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
15588097 10.1021/jm049702f 5-hydroxytryptamine receptor 2A 1
17649988 10.1021/jm070487n D(2) dopamine receptor 1
26390077 10.1021/acs.jmedchem.5b00982 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine