Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL194099

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(CCC)C1CCn2ncc(Cl)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194099
Phase Preclinical
Structure Type MOL
InChI Key SHBKBFYVWDZZMP-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

255.8
MW (Da)
2.97
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.81
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 C13H22ClN3
MW 255.79
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.30

Activity Summary

Ki 7 meas. best 8.21
EC50 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.35 8.35 4.5 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.21 7.425 6.1 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.92 6.1733 120.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.7 5.945 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 4.5 nM 8.35 Effective concentration against dopamine D3 receptor 16134944
D(3) dopamine receptor Ki = 6.1 nM 8.21 High binding affinity towards human dopamine receptor 3 expressed in Chinese ham... 16134944
D(2) dopamine receptor Ki = 120.0 nM 6.92 High binding affinity towards human dopamine receptor 2 (long) expressed in Chin... 16134944
D(4) dopamine receptor Ki = 200.0 nM 6.7 High binding affinity towards human dopamine receptor 4.4 expressed in Chinese h... 16134944
D(2) dopamine receptor Ki = 210.0 nM 6.68 High binding affinity towards human dopamine receptor 2 (short) expressed in Chi... 16134944
D(3) dopamine receptor Ki = 230.0 nM 6.64 Low binding affinity towards human dopamine receptor 3 expressed in Chinese hams... 16134944
D(4) dopamine receptor Ki = 6400.0 nM 5.19 Low binding affinity towards human dopamine receptor 4.4 expressed in Chinese ha... 16134944
D(2) dopamine receptor Ki = 12000.0 nM 4.92 Low binding affinity towards human dopamine receptor 2 (short) expressed in Chin... 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 4
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