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Compound Detail

CHEMBL3799271

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N[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799271
Phase Preclinical
Structure Type MOL
InChI Key WZANXVXLOKIMAM-SSDOTTSWSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

189.2
MW (Da)
0.21
ALogP
3
HBA
2
HBD
63.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11N3O
MW 189.22
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.10

Activity Summary

EC50 4 meas. best 6.17
Ki 4 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 6.94 5.93 114.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.17 6.165 684.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 5.72 5.595 1890.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.47 5.2 3390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 114.0 nM 6.94 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(2) dopamine receptor EC50 = 684.0 nM 6.17 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
D(2) dopamine receptor EC50 = 697.0 nM 6.16 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(3) dopamine receptor EC50 = 1890.0 nM 5.72 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
D(3) dopamine receptor EC50 = 3400.0 nM 5.47 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor Ki = 3390.0 nM 5.47 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor Ki = 11800.0 nM 4.93 Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK2... 27035329
D(2) dopamine receptor Ki = 12100.0 nM 4.92 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