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Compound Detail

CHEMBL51023

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COc1ccccc1N1CCN(CNC(=O)c2ccc(C)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51023
Phase Preclinical
Structure Type MOL
InChI Key YBUOJMCAVXYQBO-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.51
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.91
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 C20H25N3O2
MW 339.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.35

Activity Summary

Ki 7 meas. best 8.47
EC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 EC50 8.47 8.47 3.4 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.47 8.23 3.4 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.76 6.65 173.8 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.76 6.76 174.0 1
Unchecked
CHEMBL612545
 Ki 6.54 6.54 288.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor EC50 = 3.4 nM 8.47 Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamin... 9191952
D(4) dopamine receptor Ki = 3.388 nM 8.47 Binding affinity towards human dopamine receptor D4 expressed in CHO cells was d... 15808487
D(4) dopamine receptor Ki = 7.7 nM 8.11 Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected ... 9191952
D(4) dopamine receptor Ki = 7.762 nM 8.11 Binding affinity of compound towards human dopamine receptor D4 was determined 15808487
D(3) dopamine receptor Ki = 174.0 nM 6.76 Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected ... 9191952
D(2) dopamine receptor Ki = 173.78 nM 6.76 Binding affinity towards human dopamine receptor D2 was determined by using [3H]... 15808487
D(2) dopamine receptor Ki = 291.0 nM 6.54 Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected ... 9191952
Unchecked Ki = 288.4 nM 6.54 Binding affinity towards dopamine receptor D2 was determined by using [3H]spiper... 15808487

Literature References

PubMed DOI Target Context # Activities
9191952 10.1021/jm970021c D(4) dopamine receptor 3
15808487 10.1016/j.bmcl.2005.02.012 D(4) dopamine receptor 2
9191952 10.1021/jm970021c D(3) dopamine receptor 1
9191952 10.1021/jm970021c D(2) dopamine receptor 1
15808487 10.1016/j.bmcl.2005.02.012 D(2) dopamine receptor 1
15808487 10.1016/j.bmcl.2005.02.012 Unchecked 1

Data from ChEMBL 36 via Core Engine