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Compound Detail

CHEMBL3800633

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CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800633
Phase Preclinical
Structure Type MOL
InChI Key FGHOMVBEDZJTLR-GOSISDBHSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.14
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.45
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 C24H26N4O3
MW 418.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

EC50 8 meas. best 7.71
Ki 4 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.81 6.32 15.5 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.71 7.1383 19.5 6
D(3) dopamine receptor
CHEMBL234
 EC50 7.71 7.325 19.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.59 6.085 256.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 15.5 nM 7.81 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(2) dopamine receptor EC50 = 19.5 nM 7.71 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor EC50 = 19.6 nM 7.71 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(2) dopamine receptor EC50 = 43.3 nM 7.36 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 65.9 nM 7.18 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... 28300398
D(2) dopamine receptor EC50 = 78.2 nM 7.11 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(3) dopamine receptor EC50 = 115.0 nM 6.94 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 163.3 nM 6.79 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor EC50 = 209.9 nM 6.68 Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... 28300398
D(3) dopamine receptor Ki = 256.0 nM 6.59 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor Ki = 2610.0 nM 5.58 Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK2... 27035329
D(2) dopamine receptor Ki = 14700.0 nM 4.83 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
27035329 10.1021/acs.jmedchem.5b01612 Unchecked 2

Data from ChEMBL 36 via Core Engine