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Compound Detail

CHEMBL3797209

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

Basic Information

ChEMBL ID CHEMBL3797209
Phase Preclinical
Structure Type MOL
InChI Key FOWVILAPRCJMGP-MRXNPFEDSA-N
2
Targets
15
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
3.26
ALogP
4
HBA
0
HBD
30.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29N3O
MW 315.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.05

Activity Summary

EC50 8 meas. best 9.05
Ki 4 meas. best 8.59
IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.05 8.1417 0.9 6
D(2) dopamine receptor
CHEMBL217
 Ki 8.59 7.715 2.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.47 8.345 3.4 2
D(3) dopamine receptor
CHEMBL234
 EC50 8.43 7.86 3.7 2
D(2) dopamine receptor
CHEMBL217
 IC50 7.0 6.61 98.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.9 nM 9.05 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor EC50 = 1.0 nM 9.0 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... 28300398
D(2) dopamine receptor Ki = 2.59 nM 8.59 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor Ki = 3.39 nM 8.47 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor EC50 = 3.7 nM 8.43 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor Ki = 6.05 nM 8.22 Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK2... 27035329
D(2) dopamine receptor EC50 = 13.7 nM 7.86 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
D(2) dopamine receptor EC50 = 16.8 nM 7.78 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor EC50 = 20.5 nM 7.69 Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... 28300398
D(2) dopamine receptor EC50 = 33.9 nM 7.47 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(3) dopamine receptor EC50 = 51.9 nM 7.29 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor IC50 = 98.9 nM 7.0 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells coex... 28300398
D(2) dopamine receptor Ki = 146.0 nM 6.84 Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK2... 27035329
D(2) dopamine receptor IC50 = 157.8 nM 6.8 Antagonist activity at renilla luciferase-tagged human dopamine D2 receptor expr... 28300398
D(2) dopamine receptor IC50 = 931.1 nM 6.03 Antagonist activity at human dopamine D2 receptor expressed in forskolin stimula... 28300398

Literature References

PubMed DOI Target Context # Activities
28300398 10.1021/acs.jmedchem.6b01875 D(2) dopamine receptor 14
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