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

CHEMBL59749

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
c1ccc(CN2CC[C@@H](CNCc3csc(-c4ccccc4)n3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59749
Phase Preclinical
Structure Type MOL
InChI Key UIRIJSKPTMDRCG-IBGZPJMESA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.42
ALogP
4
HBA
1
HBD
28.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3S
MW 363.53
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.91

Activity Summary

Ki 10 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.41 6.41 390.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.18 6.12 660.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.3 5.1725 5050.0 4
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.05 4.96 8850.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 390.0 nM 6.41 In vitro displacement of [3H]spiperone from the recombinant human dopamine recep... 10987445
D(4) dopamine receptor Ki = 390.0 nM 6.41 In vitro displacement of [3H]spiperone from the recombinant human dopamine recep... 10987445
D(3) dopamine receptor Ki = 660.0 nM 6.18 In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D... 10987445
D(3) dopamine receptor Ki = 880.0 nM 6.06 In vitro displacement of [3H]spiperone from the cloned human dopamine receptor D... 10987445
D(2) dopamine receptor Ki = 5050.0 nM 5.3 In vitro displacement of [3H]spiperone from the recombinant human dopamine recep... 10987445
D(2) dopamine receptor Ki = 6400.0 nM 5.19 In vitro displacement of [3H]spiperone from the recombinant human dopamine recep... 10987445
D(2) dopamine receptor Ki = 7900.0 nM 5.1 In vitro displacement of [3H]spiperone from the recombinant human dopamine recep... 10987445
D(2) dopamine receptor Ki = 7950.0 nM 5.1 In vitro displacement of [3H]spiperone from the recombinant human dopamine recep... 10987445
D(1A) dopamine receptor Ki = 8850.0 nM 5.05 In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine... 10987445
D(1A) dopamine receptor Ki = 13500.0 nM 4.87 In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine... 10987445

Literature References

PubMed DOI Target Context # Activities
10987445 10.1016/s0960-894x(00)00405-4 D(2) dopamine receptor 4
10987445 10.1016/s0960-894x(00)00405-4 D(1A) dopamine receptor 2
10987445 10.1016/s0960-894x(00)00405-4 D(3) dopamine receptor 2
10987445 10.1016/s0960-894x(00)00405-4 D(4) dopamine receptor 2

Data from ChEMBL 36 via Core Engine