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Compound Detail

CHEMBL3800165

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CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800165
Phase Preclinical
Structure Type MOL
InChI Key FHJKGVBVLIXGIQ-CYBMUJFWSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
2.14
ALogP
4
HBA
1
HBD
39.0
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 C16H23N3O
MW 273.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.85

Activity Summary

EC50 4 meas. best 7.89
Ki 4 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.09 7.075 8.1 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.89 7.53 13.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.66 7.49 21.7 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.25 6.55 56.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 8.08 nM 8.09 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(2) dopamine receptor EC50 = 13.0 nM 7.89 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor Ki = 21.7 nM 7.66 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor Ki = 47.9 nM 7.32 Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK2... 27035329
D(3) dopamine receptor EC50 = 56.1 nM 7.25 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(2) dopamine receptor EC50 = 68.0 nM 7.17 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor Ki = 868.0 nM 6.06 Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK2... 27035329
D(3) dopamine receptor EC50 = 1423.0 nM 5.85 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329

Literature References

PubMed DOI Target Context # Activities
27035329 10.1021/acs.jmedchem.5b01612 D(3) dopamine receptor 6
27035329 10.1021/acs.jmedchem.5b01612 D(2) dopamine receptor 6
27035329 10.1021/acs.jmedchem.5b01612 Unchecked 2

Data from ChEMBL 36 via Core Engine