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

CHEMBL361259

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
CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361259
Phase Preclinical
Structure Type MOL
InChI Key YVKDUIAAPBKHMJ-MOPGFXCFSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
4.69
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.74
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 C19H21NS
MW 295.45
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.33

Activity Summary

Ki 9 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 11.0 11.0 0.0 1
Rattus norvegicus
CHEMBL376
 Ki 9.4 9.4 0.4 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.74 8.2133 1.8 3
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.63 7.1767 23.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.01 nM 11.0 In vitro binding affinity against Serotonin transporter (SERT) from LLC-PK1 cell... 9986702
Rattus norvegicus Ki = 0.4 nM 9.4 Concentration inhibiting 5-HT reuptake in rat brain synaptosomes. 9986702
Sodium-dependent noradrenaline transporter Ki = 1.82 nM 8.74 Compound was tested for inhibiting reuptake of [3H]- NE by norepinephrine transp... 9986702
Sodium-dependent noradrenaline transporter Ki = 11.3 nM 7.95 In vitro binding affinity against monoamine transporter NET (norepinephrine tran... 9986702
Sodium-dependent noradrenaline transporter Ki = 11.3 nM 7.95 Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells 15456270
Sodium-dependent dopamine transporter Ki = 23.5 nM 7.63 Concentration inhibiting Dopamine transporter 9986702
Sodium-dependent dopamine transporter Ki = 112.0 nM 6.95 In vitro binding affinity against Dopamine transporter in LLC-PK1 cell membranes... 9986702
Sodium-dependent dopamine transporter Ki = 112.0 nM 6.95 Binding affinity for dopamine transporter expressed in LCK PK1 cells 15456270

Literature References

PubMed DOI Target Context # Activities
9986702 10.1021/jm9806751 Sodium-dependent dopamine transporter 2
9986702 10.1021/jm9806751 Sodium-dependent noradrenaline transporter 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
9986702 10.1021/jm9806751 Rattus norvegicus 1
9986702 10.1021/jm9806751 Sodium-dependent serotonin transporter 1
15456270 10.1021/jm049917p Sodium-dependent serotonin transporter 1
15456270 10.1021/jm049917p Sodium-dependent dopamine transporter 1
15456270 10.1021/jm049917p Sodium-dependent noradrenaline transporter 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine