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Compound Detail

CHEMBL1765633

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

Basic Information

ChEMBL ID CHEMBL1765633
Phase Preclinical
Structure Type MOL
InChI Key UTFOVXIJDJSMKK-VWLOTQADSA-N
2
Targets
16
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 10.57
EC50 6 meas. best 10.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 10.57 8.8925 0.0 8
D(3) dopamine receptor
CHEMBL234
 EC50 10.25 10.25 0.1 1
D(2) dopamine receptor
CHEMBL217
 EC50 9.29 7.565 0.5 4
D(2) dopamine receptor
CHEMBL217
 Ki 9.0 8.64 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.027 nM 10.57 Displacement of [3H]7-OH-DPAT from human dopamine D3 receptor expressed in CHO c... 21388142
D(3) dopamine receptor EC50 = 0.056 nM 10.25 Agonist activity at human dopamine D3 receptor expressed in HEK293 cells co-expr... 21388142
D(3) dopamine receptor Ki = 0.058 nM 10.24 Displacement of [3H]spiperone from human dopamine D3 receptor S5.46A mutant expr... 21388142
D(3) dopamine receptor Ki = 0.076 nM 10.12 Displacement of [3H]spiperone from wild type human dopamine D3 receptor expresse... 21388142
D(3) dopamine receptor Ki = 0.19 nM 9.72 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 21388142
D(2) dopamine receptor EC50 = 0.51 nM 9.29 Agonist activity at human dopamine D2long receptor expressed in CHO cells assess... 21388142
D(3) dopamine receptor Ki = 0.98 nM 9.01 Displacement of [3H]spiperone from human dopamine D3 receptor S6.55A mutant expr... 21388142
D(2) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]7-OH-DPAT from human dopamine D2long receptor expressed in C... 21388142
D(3) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]spiperone from human dopamine D3 receptor S5.42A mutant expr... 21388142
D(2) dopamine receptor Ki = 5.3 nM 8.28 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 21388142
D(2) dopamine receptor EC50 = 26.0 nM 7.58 Agonist activity at human dopamine D2long receptor expressed in HEK293 cells co-... 21388142
D(2) dopamine receptor EC50 = 110.0 nM 6.96 Agonist activity at human dopamine D2long receptor expressed in CHO cells assess... 21388142
D(3) dopamine receptor Ki = 170.0 nM 6.77 Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expr... 21388142
D(2) dopamine receptor EC50 = 370.0 nM 6.43 Agonist activity at human dopamine D2long receptor expressed in HEK293 cells co-... 21388142
D(3) dopamine receptor Ki = 850.0 nM 6.07 Displacement of [3H]spiperone from human dopamine D3 receptor D3.32E mutant expr... 21388142

Literature References

PubMed DOI Target Context # Activities
21388142 10.1021/jm101639t D(3) dopamine receptor 12
21388142 10.1021/jm101639t D(2) dopamine receptor 7
21388142 10.1021/jm101639t Unchecked 6

Data from ChEMBL 36 via Core Engine