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

CHEMBL361035

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(N[C@H]1CCN(Cc2ccccc2)C1)c1cccc(-c2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361035
Phase Preclinical
Structure Type MOL
InChI Key XNRNDZGXNRPGOC-FQEVSTJZSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.42
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.73
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 C22H22N2OS
MW 362.50
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.99

Activity Summary

Ki 7 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.82 8.82 1.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.22 7.22 60.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.8 6.8 160.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.5 nM 8.82 Ability to displace [3H]spiperone from human Dopamine receptor D4.2 stably trans... 15341937
D(4) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298... 16168646
D(2) dopamine receptor Ki = 60.0 nM 7.22 Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transf... 15341937
D(2) dopamine receptor Ki = 60.0 nM 7.22 Displacement of [3H]spiperone from human dopamine D2(short) receptor in rat pitu... 16168646
Adrenergic receptor alpha-1 Ki = 160.0 nM 6.8 Binding affinity towards Alpha-1 adrenergic receptor using 7-methoxy-[3H]-prazos... 15341937
Adrenergic receptor alpha-1 Ki = 160.0 nM 6.8 Displacement of 7-methoxy-[3H]prazosin from adrenergic alpha-1 receptor in rat f... 16168646
5-hydroxytryptamine receptor 2A Ki = 460.0 nM 6.34 Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells 16168646

Literature References

PubMed DOI Target Context # Activities
15341937 10.1016/j.bmcl.2004.07.045 D(4) dopamine receptor 1
15341937 10.1016/j.bmcl.2004.07.045 D(2) dopamine receptor 1
15341937 10.1016/j.bmcl.2004.07.045 Adrenergic receptor alpha-1 1
16168646 10.1016/j.bmcl.2005.08.051 D(2) dopamine receptor 1
16168646 10.1016/j.bmcl.2005.08.051 D(4) dopamine receptor 1
16168646 10.1016/j.bmcl.2005.08.051 5-hydroxytryptamine receptor 2A 1
16168646 10.1016/j.bmcl.2005.08.051 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine