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Compound Detail

CHEMBL196928

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CCCN(CCC)C1CCn2nccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196928
Phase Preclinical
Structure Type MOL
InChI Key LVAZPFMWSRDRRK-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
2.32
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H23N3
MW 221.35
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.41

Activity Summary

Ki 8 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.17 7.435 6.7 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.24 6.52 58.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.8 5.82 160.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 6.7 nM 8.17 High binding affinity towards human dopamine receptor 3 expressed in Chinese ham... 16134944
D(4) dopamine receptor Ki = 58.0 nM 7.24 High binding affinity towards human dopamine receptor 4.4 expressed in Chinese h... 16134944
D(2) dopamine receptor Ki = 160.0 nM 6.8 High binding affinity towards human dopamine receptor 2 (short) expressed in Chi... 16134944
D(3) dopamine receptor Ki = 200.0 nM 6.7 Low binding affinity towards human dopamine receptor 3 expressed in Chinese hams... 16134944
D(2) dopamine receptor Ki = 220.0 nM 6.66 High binding affinity towards human dopamine receptor 2 (long) expressed in Chin... 16134944
D(4) dopamine receptor Ki = 1600.0 nM 5.8 Low binding affinity towards human dopamine receptor 4.4 expressed in Chinese ha... 16134944
D(2) dopamine receptor Ki = 8500.0 nM 5.07 Low binding affinity towards human dopamine receptor 2 (short) expressed in Chin... 16134944
D(2) dopamine receptor Ki = 18000.0 nM 4.75 Low binding affinity towards human dopamine receptor 2 (long) expressed in Chine... 16134944

Literature References

PubMed DOI Target Context # Activities
16134944 10.1021/jm0503805 D(2) dopamine receptor 4
16134944 10.1021/jm0503805 D(3) dopamine receptor 2
16134944 10.1021/jm0503805 D(4) dopamine receptor 2
16134944 10.1021/jm0503805 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine