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Compound Detail

CHEMBL1080126

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Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)c(F)c3)C2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080126
Phase Preclinical
Structure Type MOL
InChI Key MDDQIOXYIZYHFT-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
4.69
ALogP
7
HBA
0
HBD
60.0
PSA (Ų)
0.28
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 C22H23F4N5OS
MW 481.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.18

Activity Summary

Ki 5 meas. best 9.3
IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.3 8.4 0.5 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.1 6.65 79.4 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.4 6.2667 398.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.5012 nM 9.3 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 0.631 nM 9.2 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 79.43 nM 7.1 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 199.53 nM 6.7 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 398.11 nM 6.4 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 630.96 nM 6.2 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 630.96 nM 6.2 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
D(2) dopamine receptor Ki = 630.96 nM 6.2 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