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

CHEMBL1079462

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
Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)cc3)C2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079462
Phase Preclinical
Structure Type MOL
InChI Key QLOCSQXNJJSRQH-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.67
ALogP
7
HBA
0
HBD
60.0
PSA (Ų)
0.44
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 C21H24FN5OS
MW 413.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

Ki 6 meas. best 8.2
IC50 3 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.2 7.5333 6.3 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.5 6.4 316.2 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.5 5.9667 316.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 6.31 nM 8.2 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 7.943 nM 8.1 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 316.23 nM 6.5 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
D(2) dopamine receptor Ki = 316.23 nM 6.5 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 398.11 nM 6.4 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 501.19 nM 6.3 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 501.19 nM 6.3 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1995.26 nM 5.7 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1995.26 nM 5.7 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474

Literature References

PubMed DOI Target Context # Activities
19891474 10.1021/jm901319p Voltage-gated inwardly rectifying potassium channel KCNH2 3
19891474 10.1021/jm901319p D(3) dopamine receptor 3
19891474 10.1021/jm901319p D(2) dopamine receptor 3
19891474 10.1021/jm901319p Histamine H3 receptor 3

Data from ChEMBL 36 via Core Engine