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Compound Detail

CHEMBL296506

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COc1ccccc1N1CCN(CNC(=O)c2cccc(C)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296506
Phase Preclinical
Structure Type MOL
InChI Key JIXQPDNGVCMIOH-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 -1.50

Activity Summary

Ki 7 meas. best 8.17
EC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.17 8.0767 6.7 3
D(4) dopamine receptor
CHEMBL219
 EC50 7.89 7.89 13.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.08 5.845 835.0 2
Unchecked
CHEMBL612545
 Ki 6.08 6.08 831.8 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.61 5.61 2480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 6.7 nM 8.17 Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected ... 9191952
D(4) dopamine receptor Ki = 6.761 nM 8.17 Binding affinity of compound towards human dopamine receptor D4 was determined 15808487
D(4) dopamine receptor EC50 = 13.0 nM 7.89 Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamin... 9191952
D(4) dopamine receptor Ki = 12.88 nM 7.89 Binding affinity towards human dopamine receptor D4 expressed in CHO cells was d... 15808487
D(2) dopamine receptor Ki = 835.0 nM 6.08 Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected ... 9191952
Unchecked Ki = 831.76 nM 6.08 Binding affinity towards dopamine receptor D2 was determined by using [3H]spiper... 15808487
D(3) dopamine receptor Ki = 2480.0 nM 5.61 Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected ... 9191952
D(2) dopamine receptor Ki = 2454.71 nM 5.61 Binding affinity towards human dopamine receptor D2 was determined by using [3H]... 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