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Compound Detail

CHEMBL3799157

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CCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799157
Phase Preclinical
Structure Type MOL
InChI Key SOUMZFCXQXUPKF-LLVKDONJSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
1.36
ALogP
4
HBA
1
HBD
39.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N3O
MW 245.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.70

Activity Summary

EC50 4 meas. best 7.41
Ki 4 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.88 7.0 13.2 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.41 6.835 38.7 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.27 7.01 53.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.0 6.865 99.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 13.2 nM 7.88 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(2) dopamine receptor EC50 = 38.7 nM 7.41 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(3) dopamine receptor EC50 = 53.7 nM 7.27 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
D(3) dopamine receptor Ki = 99.5 nM 7.0 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor EC50 = 178.0 nM 6.75 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor Ki = 187.0 nM 6.73 Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK2... 27035329
D(2) dopamine receptor EC50 = 549.0 nM 6.26 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
D(2) dopamine receptor Ki = 751.0 nM 6.12 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