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Compound Detail

CHEMBL1081869

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Cc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081869
Phase Preclinical
Structure Type MOL
InChI Key QVNYQMPOJPXEFQ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
3.98
ALogP
7
HBA
0
HBD
60.0
PSA (Ų)
0.42
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 C22H26FN5OS
MW 427.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

IC50 3 meas. best 6.0
Ki 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.0 7.55 10.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.2 6.2 631.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.0 5.2 1000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 10.0 nM 8.0 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 79.43 nM 7.1 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 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
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 = 6309.57 nM 5.2 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 39810.72 nM 4.4 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