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Compound Detail

CHEMBL4068455

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CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068455
Phase Preclinical
Structure Type MOL
InChI Key NNSVOPTWCBGCJU-HSZRJFAPSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
4.54
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N5O2
MW 487.65
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.07

Activity Summary

EC50 4 meas. best 7.27
IC50 3 meas. best 6.15
Ki 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 7.27 6.955 53.8 4
D(3) dopamine receptor
CHEMBL234
 Ki 7.08 7.08 83.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.06 7.06 86.8 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.15 5.7633 712.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 53.8 nM 7.27 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... 28300398
D(2) dopamine receptor EC50 = 56.9 nM 7.25 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(3) dopamine receptor Ki = 83.9 nM 7.08 Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... 28300398
D(2) dopamine receptor Ki = 86.8 nM 7.06 Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... 28300398
D(2) dopamine receptor EC50 = 184.9 nM 6.73 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor EC50 = 269.8 nM 6.57 Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... 28300398
D(2) dopamine receptor IC50 = 712.9 nM 6.15 Antagonist activity at renilla luciferase-tagged human dopamine D2 receptor expr... 28300398
D(2) dopamine receptor IC50 = 2013.7 nM 5.7 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells coex... 28300398
D(2) dopamine receptor IC50 = 3647.5 nM 5.44 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