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Compound Detail

CHEMBL1765634

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CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765634
Phase Preclinical
Structure Type MOL
InChI Key UTFOVXIJDJSMKK-RUZDIDTESA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.79
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N4O
MW 430.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.22

Activity Summary

Ki 10 meas. best 8.2
EC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.2 7.1038 6.3 8
D(2) dopamine receptor
CHEMBL217
 Ki 7.31 6.915 49.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 6.3 nM 8.2 Displacement of [3H]7-OH-DPAT from human dopamine D3 receptor expressed in CHO c... 21388142
D(3) dopamine receptor Ki = 15.0 nM 7.82 Displacement of [3H]spiperone from human dopamine D3 receptor S5.46A mutant expr... 21388142
D(3) dopamine receptor Ki = 15.0 nM 7.82 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 21388142
D(3) dopamine receptor Ki = 19.0 nM 7.72 Displacement of [3H]spiperone from wild type human dopamine D3 receptor expresse... 21388142
D(3) dopamine receptor Ki = 43.0 nM 7.37 Displacement of [3H]spiperone from human dopamine D3 receptor S6.55A mutant expr... 21388142
D(2) dopamine receptor Ki = 49.0 nM 7.31 Displacement of [3H]7-OH-DPAT from human dopamine D2long receptor expressed in C... 21388142
D(3) dopamine receptor EC50 = 51.0 nM 7.29 Agonist activity at human dopamine D3 receptor expressed in HEK293 cells co-expr... 21388142
D(3) dopamine receptor Ki = 240.0 nM 6.62 Displacement of [3H]spiperone from human dopamine D3 receptor S5.42A mutant expr... 21388142
D(2) dopamine receptor Ki = 300.0 nM 6.52 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 21388142
D(3) dopamine receptor Ki = 1400.0 nM 5.85 Displacement of [3H]spiperone from human dopamine D3 receptor D3.32E mutant expr... 21388142
D(3) dopamine receptor Ki = 3700.0 nM 5.43 Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expr... 21388142

Literature References

PubMed DOI Target Context # Activities
21388142 10.1021/jm101639t D(3) dopamine receptor 9
21388142 10.1021/jm101639t Unchecked 6
21388142 10.1021/jm101639t D(2) dopamine receptor 5

Data from ChEMBL 36 via Core Engine