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

CHEMBL275628

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
NCCc1c[nH]c2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275628
Phase Preclinical
Structure Type MOL
InChI Key ZKIORVIXEWIOGB-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
1.81
ALogP
1
HBA
2
HBD
41.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11FN2
MW 178.21
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.65

Activity Summary

IC50 6 meas. best 6.89
EC50 4 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 8.58 8.58 2.6 1
Sodium-dependent serotonin transporter
CHEMBL313
 EC50 8.0 8.0 10.1 1
Sodium-dependent dopamine transporter
CHEMBL338
 EC50 7.08 7.08 82.3 1
Rattus norvegicus
CHEMBL376
 IC50 6.89 6.89 130.0 1
Myeloperoxidase
CHEMBL2439
 IC50 6.7 6.2767 200.0 3
Norepinephrine transporter
CHEMBL304
 EC50 6.33 6.33 464.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 4.91 4.895 12300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A EC50 = 2.64 nM 8.58 Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobili... 25193229
Sodium-dependent serotonin transporter EC50 = 10.1 nM 8.0 Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT r... 25193229
Sodium-dependent dopamine transporter EC50 = 82.3 nM 7.08 Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA r... 25193229
Rattus norvegicus IC50 = 130.0 nM 6.89 [3H]5-HT reuptake inhibition in Rat brain synaptosomes. 10737747
Myeloperoxidase IC50 = 200.0 nM 6.7 Inhibition of recombinant MPO mediated taurine chlorination by microplate reader... 21090682
Norepinephrine transporter EC50 = 464.0 nM 6.33 Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3... 25193229
Myeloperoxidase IC50 = 790.0 nM 6.1 Inhibition of recombinant human myeloperoxidase 22793255
Myeloperoxidase IC50 = 940.0 nM 6.03 Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system 21090682
Transient receptor potential cation channel subfamily M member 8 IC50 = 12300.0 nM 4.91 Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells a... 20965726
Transient receptor potential cation channel subfamily M member 8 IC50 = 13100.0 nM 4.88 Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells a... 20965726

Literature References

PubMed DOI Target Context # Activities
20965726 10.1016/j.bmcl.2010.09.099 Transient receptor potential cation channel subfamily M member 8 2
21090682 10.1021/jm1009988 Myeloperoxidase 2
25193229 10.1016/j.bmcl.2014.07.062 5-hydroxytryptamine receptor 2A 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
10737747 10.1021/jm9811054 Rattus norvegicus 1
16481164 10.1016/j.bmcl.2006.01.098 Strictosidine synthase 1
22793255 10.1021/jm3007245 Myeloperoxidase 1
25193229 10.1016/j.bmcl.2014.07.062 Sodium-dependent dopamine transporter 1
25193229 10.1016/j.bmcl.2014.07.062 Sodium-dependent serotonin transporter 1
25193229 10.1016/j.bmcl.2014.07.062 Norepinephrine transporter 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
37751901 10.1021/acs.jmedchem.3c00852 Nuclear receptor subfamily 4 group A member 2 1
37751901 10.1021/acs.jmedchem.3c00852 HEK-293T 1

Data from ChEMBL 36 via Core Engine