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

CHEMBL391273

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
N#Cc1ccc2c(N3CCN(CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)cccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391273
Phase Preclinical
Structure Type MOL
InChI Key IRSJJJFRMIQSOE-SANMLTNESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
3.64
ALogP
5
HBA
1
HBD
82.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O2
MW 440.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.08

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.0 9.0 1.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.24 8.24 5.7 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.82 7.82 15.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.8 7.8 16.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.06 7.06 88.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.75 6.75 178.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 1.0 nM 9.0 Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells 17434731
Sodium-dependent serotonin transporter Ki = 5.7 nM 8.24 Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 ce... 17434731
5-hydroxytryptamine receptor 1B Ki = 15.0 nM 7.82 Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells 17434731
5-hydroxytryptamine receptor 1A Ki = 16.0 nM 7.8 Displacement of [3H]8-OH-DPAT from human 5HT1A expressed in LM(tk-) cells 17434731
D(2) dopamine receptor Ki = 88.0 nM 7.06 Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membrane... 17434731
Adrenergic receptor alpha-1 Ki = 178.0 nM 6.75 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in rat cortical me... 17434731

Literature References

PubMed DOI Target Context # Activities
17434731 10.1016/j.bmcl.2007.03.101 5-hydroxytryptamine receptor 1D 2
17434731 10.1016/j.bmcl.2007.03.101 Sodium-dependent serotonin transporter 1
17434731 10.1016/j.bmcl.2007.03.101 5-hydroxytryptamine receptor 1B 1
17434731 10.1016/j.bmcl.2007.03.101 Adrenergic receptor alpha-1 1
17434731 10.1016/j.bmcl.2007.03.101 D(2) dopamine receptor 1
17434731 10.1016/j.bmcl.2007.03.101 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine