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Compound Detail

CHEMBL1080846

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

Basic Information

ChEMBL ID CHEMBL1080846
Phase Preclinical
Structure Type MOL
InChI Key OTIQETSFLFLTJQ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
4.84
ALogP
7
HBA
0
HBD
60.0
PSA (Ų)
0.37
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 C21H23Cl2N5OS
MW 464.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

Ki 6 meas. best 9.0
IC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.0 8.3667 1.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.9 7.0667 12.6 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.3 6.1 501.2 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 = 3.162 nM 8.5 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 12.59 nM 7.9 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 25.12 nM 7.6 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 31.62 nM 7.5 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 501.19 nM 6.3 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 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 = 1000.0 nM 6.0 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
D(2) dopamine receptor Ki = 1584.89 nM 5.8 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