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

CHEMBL4751777

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
COc1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751777
Phase Preclinical
Structure Type MOL
InChI Key YOAVLBDWCVGCKZ-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
4.10
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClF2N2O3
MW 438.90
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

Ki 6 meas. best 10.51
EC50 3 meas. best 9.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 10.51 10.485 0.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 9.86 9.6033 0.1 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.18 7.18 66.1 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.16 7.16 70.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.24 6.205 570.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.0309 nM 10.51 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO... 32883072
5-hydroxytryptamine receptor 1A Ki = 0.035 nM 10.46 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 0.138 nM 9.86 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 0.302 nM 9.52 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 0.3715 nM 9.43 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 32883072
Adrenergic receptor alpha-1 Ki = 66.07 nM 7.18 Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat cortex membr... 32883072
Alpha-1A adrenergic receptor Ki = 70.0 nM 7.16 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -
D(2) dopamine receptor Ki = 570.0 nM 6.24 Radioligand Binding Assay: D2 Dopamine Receptor:Radioligand binding was performe... -
D(2) dopamine receptor Ki = 676.08 nM 6.17 Displacement of [3H]methylspiperone from human D2 receptor stably expressed in C... 32883072

Literature References

PubMed DOI Target Context # Activities
32883072 10.1021/acs.jmedchem.0c00814 5-hydroxytryptamine receptor 1A 12
32883072 10.1021/acs.jmedchem.0c00814 Adrenergic receptor alpha-1 1
32883072 10.1021/acs.jmedchem.0c00814 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine