Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL225512

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CCCCCN1CCN(c2ccccc2O)CC1)NC1CCCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225512
Phase Preclinical
Structure Type MOL
InChI Key JYEKEEYIUIJIPG-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
4.27
ALogP
4
HBA
2
HBD
55.8
PSA (Ų)
0.63
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 C26H35N3O2
MW 421.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

Ki 5 meas. best 7.94
Kd 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.94 7.94 11.4 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.62 7.62 24.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Kd 7.2 7.2 63.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.01 6.01 987.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.47 5.47 3394.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 11.4 nM 7.94 Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 c... 15588097
5-hydroxytryptamine receptor 7 Ki = 11.4 nM 7.94 Displacement of [3H]LSD from rat cloned 5-Hydroxytryptamine receptor 7 after 60 ... 26390077
5-hydroxytryptamine receptor 1A Ki = 24.0 nM 7.62 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Wistar Han rat hippocampal ... 15588097
5-hydroxytryptamine receptor 7 Kd = 63.1 nM 7.2 Activity at SB-269970 desensitized 5HT7 receptor assessed as reduction of substa... 15588097
D(2) dopamine receptor Ki = 987.0 nM 6.01 Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long recepto... 17649988
5-hydroxytryptamine receptor 2A Ki = 3394.0 nM 5.47 Displacement of [3H]ketanserin from 5HT2A receptor in Wistar Han rat cortex memb... 15588097

Literature References

PubMed DOI Target Context # Activities
15588097 10.1021/jm049702f 5-hydroxytryptamine receptor 7 3
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