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Compound Detail

CHEMBL1079938

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Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3F)C2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1079938
Phase Preclinical
Structure Type MOL
InChI Key IHDSWPOLCNCESB-UHFFFAOYSA-N
3
Targets
9
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 -1.34

Activity Summary

Ki 6 meas. best 9.1
IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.1 8.4 0.8 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.2 6.9 63.1 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.0 5.6333 1000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.7943 nM 9.1 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 1.259 nM 8.9 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 63.1 nM 7.2 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 63.1 nM 7.2 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 125.89 nM 6.9 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 251.19 nM 6.6 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1000.0 nM 6.0 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3162.28 nM 5.5 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3981.07 nM 5.4 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(2) dopamine receptor 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