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Compound Detail

CHEMBL3798803

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CCCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798803
Phase Preclinical
Structure Type MOL
InChI Key OCDNUTCRNXSKHR-GFCCVEGCSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

259.4
MW (Da)
1.75
ALogP
4
HBA
1
HBD
39.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21N3O
MW 259.35
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.64

Activity Summary

EC50 4 meas. best 7.66
Ki 4 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.99 7.42 10.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.89 7.165 12.8 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.66 7.625 22.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.52 7.3 30.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 10.3 nM 7.99 Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK2... 27035329
D(2) dopamine receptor Ki = 12.8 nM 7.89 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor EC50 = 22.0 nM 7.66 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor EC50 = 25.6 nM 7.59 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 30.5 nM 7.52 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 83.0 nM 7.08 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor Ki = 142.0 nM 6.85 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(2) dopamine receptor Ki = 361.0 nM 6.44 Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK2... 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