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

CHEMBL1081966

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(OC(F)(F)F)cc3)C2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081966
Phase Preclinical
Structure Type MOL
InChI Key SRVOWVHRVJSZKO-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
4.43
ALogP
8
HBA
0
HBD
69.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N5O2S
MW 479.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.20

Activity Summary

Ki 5 meas. best 9.0
IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.0 8.3333 1.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.8 6.4 158.5 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.7 6.6 199.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.0 nM 9.0 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 1.995 nM 8.7 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 50.12 nM 7.3 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 158.49 nM 6.8 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 199.53 nM 6.7 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 251.19 nM 6.6 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 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 = 1000.0 nM 6.0 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474

Literature References

PubMed DOI Target Context # Activities
19891474 10.1021/jm901319p D(2) dopamine receptor 3
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 Histamine H3 receptor 3

Data from ChEMBL 36 via Core Engine