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Compound Detail

CHEMBL1081023

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Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081023
Phase Preclinical
Structure Type MOL
InChI Key ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
4
PK Parameters
11
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 -1.37

Activity Summary

Ki 9 meas. best 8.9
IC50 4 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.9 8.2 1.3 3
D(2) dopamine receptor
CHEMBL339
 Ki 8.38 6.56 4.2 2
D(3) dopamine receptor
CHEMBL3138
 Ki 7.34 7.34 46.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.6 6.4 251.2 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.34 6.185 460.0 4
Unchecked
CHEMBL612545
 Ki 4.41 4.41 38807.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 17932.8 nM Cavia porcellus
F 47.0 % Rattus norvegicus
T1/2 3.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 1.585 nM 8.8 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 4.169 nM 8.38 Displacement of [125I]7OH-PIPAT from dopamine D2 receptor from rat brain homogen... 19891474
D(3) dopamine receptor Ki = 46.0 nM 7.34 Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley r... 24848155
D(3) dopamine receptor Ki = 125.89 nM 6.9 Antagonist activity at human Dopamine D3 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 = 460.0 nM 6.34 Inhibition of human ERG by patch clamp electrophysiology assay 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
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 = 794.33 nM 6.1 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 = 18417.0 nM 4.74 Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley r... 24848155
Unchecked Ki = 38807.0 nM 4.41 Displacement of [3H]SCH 23390 from dopamine D1-like receptor in Sprague-Dawley r... 24848155

Literature References

PubMed DOI Target Context # Activities
19891474 10.1021/jm901319p Rattus norvegicus 24
19891474 10.1021/jm901319p Voltage-gated inwardly rectifying potassium channel KCNH2 4
19891474 10.1021/jm901319p D(2) dopamine receptor 4
19891474 10.1021/jm901319p D(3) dopamine receptor 3
19891474 10.1021/jm901319p Histamine H3 receptor 3
24848155 10.1021/jm401798r Unchecked 3
19891474 10.1021/jm901319p Cavia porcellus 2
22871578 10.1016/j.bmcl.2012.07.003 Unchecked 2
19891474 10.1021/jm901319p ADMET 1
24848155 10.1021/jm401798r D(2) dopamine receptor 1
24848155 10.1021/jm401798r D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine