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Compound Detail

CHEMBL4077430

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CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOc2ccc3c(c2)NC(=O)CC3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077430
Phase Preclinical
Structure Type MOL
InChI Key ZJCPSCHGZIVAIV-GOSISDBHSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.69
ALogP
6
HBA
2
HBD
77.3
PSA (Ų)
0.58
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 C24H28N4O3
MW 420.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.58

Activity Summary

EC50 4 meas. best 6.98
Ki 2 meas. best 6.47
IC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 6.98 6.385 104.5 4
D(2) dopamine receptor
CHEMBL217
 Ki 6.47 6.47 338.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.87 5.87 1350.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 5.39 5.39 4102.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 104.5 nM 6.98 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor EC50 = 255.3 nM 6.59 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... 28300398
D(2) dopamine receptor Ki = 338.0 nM 6.47 Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... 28300398
D(2) dopamine receptor EC50 = 712.9 nM 6.15 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(3) dopamine receptor Ki = 1350.0 nM 5.87 Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... 28300398
D(2) dopamine receptor EC50 = 1499.7 nM 5.82 Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... 28300398
D(2) dopamine receptor IC50 = 4102.0 nM 5.39 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 17
28300398 10.1021/acs.jmedchem.6b01875 Unchecked 1
28300398 10.1021/acs.jmedchem.6b01875 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine