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Compound Detail

CHEMBL3798179

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CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798179
Phase Preclinical
Structure Type MOL
InChI Key XRUUSJMEKAKGQU-GOSISDBHSA-N
2
Targets
14
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.88
ALogP
4
HBA
3
HBD
85.9
PSA (Ų)
0.40
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 C24H27N5O2
MW 417.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.85

Activity Summary

EC50 10 meas. best 9.52
Ki 4 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.52 7.965 0.3 8
D(2) dopamine receptor
CHEMBL217
 Ki 8.24 6.805 5.8 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.28 7.155 53.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.11 6.79 76.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.3 nM 9.52 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... 28300398
D(2) dopamine receptor EC50 = 0.3 nM 9.52 Agonist activity at dopamine D2 receptor (unknown origin) by cAMP accumulation a... 29939744
D(2) dopamine receptor EC50 = 1.1 nM 8.96 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor Ki = 5.78 nM 8.24 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(2) dopamine receptor EC50 = 22.7 nM 7.64 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 27.7 nM 7.56 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor EC50 = 53.0 nM 7.28 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor Ki = 76.9 nM 7.11 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor EC50 = 94.3 nM 7.03 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 124.7 nM 6.9 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor EC50 = 154.5 nM 6.81 Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... 28300398
D(2) dopamine receptor EC50 = 154.0 nM 6.81 Agonist activity at dopamine D2 receptor (unknown origin) assessed as increase i... 29939744
D(3) dopamine receptor Ki = 337.0 nM 6.47 Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK2... 27035329
D(2) dopamine receptor Ki = 4230.0 nM 5.37 Displacement of [3H]N-methylspiperone from human D2 receptor transfected in HEK2... 27035329

Literature References

PubMed DOI Target Context # Activities
28300398 10.1021/acs.jmedchem.6b01875 D(2) dopamine receptor 8
27035329 10.1021/acs.jmedchem.5b01612 D(3) dopamine receptor 6
27035329 10.1021/acs.jmedchem.5b01612 D(2) dopamine receptor 6
29939744 10.1021/acs.jmedchem.8b00435 D(2) dopamine receptor 4
27035329 10.1021/acs.jmedchem.5b01612 Unchecked 2

Data from ChEMBL 36 via Core Engine