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Compound Detail

CHEMBL316983

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CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316983
Phase Preclinical
Structure Type MOL
InChI Key RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
6
Targets
28
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

248.4
MW (Da)
2.74
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H24N2O
MW 248.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.71

Activity Summary

Ki 23 meas. best 8.28
EC50 5 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.96 8.96 1.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.28 7.6457 5.2 7
D(2) dopamine receptor
CHEMBL339
 EC50 7.96 7.53 11.0 2
D(2) dopamine receptor
CHEMBL3998
 Ki 7.68 6.64 21.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 7.5 6.55 32.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 7.39 6.3375 41.0 8
D(4) dopamine receptor
CHEMBL219
 EC50 5.38 5.38 4200.0 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 1.1 nM 8.96 Effective concentration against dopamine D3 receptor 16134944
D(3) dopamine receptor EC50 = 1.1 nM 8.96 Effective concentration to stimulate human Dopamine receptor D3 mediated [3H]-th... 15801839
D(3) dopamine receptor Ki = 5.248 nM 8.28 Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3... 15801839
D(3) dopamine receptor Ki = 5.3 nM 8.28 High inhibition constant against [3H]spiperone binding to human Dopamine recepto... 15801839
D(3) dopamine receptor Ki = 5.3 nM 8.28 Binding affinity (high) towards human dopamine receptor 3 against radioligand [3... 16134944
D(3) dopamine receptor Ki = 6.0 nM 8.22 In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D... 11597417
D(2) dopamine receptor EC50 = 11.0 nM 7.96 Effective concentration to stimulate rat Dopamine receptor D2L mediated [3H]thym... 15801839
D(2) dopamine receptor Ki = 21.0 nM 7.68 In vitro ability to displace [3H]pramipexole from high affinity binding sites of... 11597417
D(4) dopamine receptor Ki = 32.0 nM 7.5 High inhibition constant against [3H]spiperone binding to human Dopamine recepto... 15801839
D(4) dopamine receptor Ki = 32.0 nM 7.5 High binding affinity towards human dopamine receptor 4.4 expressed in Chinese h... 16134944
D(2) dopamine receptor Ki = 41.0 nM 7.39 High inhibition constant against [3H]spiperone binding to human Dopamine recepto... 15801839
D(2) dopamine receptor Ki = 41.0 nM 7.39 High binding affinity towards human dopamine receptor 2 (short) expressed in Chi... 16134944
D(2) dopamine receptor Ki = 52.0 nM 7.28 High inhibition constant against [3H]spiperone binding to human Dopamine recepto... 15801839
D(2) dopamine receptor Ki = 52.0 nM 7.28 High binding affinity towards human dopamine receptor 2 (long) expressed in Chin... 16134944
D(2) dopamine receptor EC50 = 79.0 nM 7.1 Effective concentration to stimulate rat Dopamine receptor D2S mediated [3H]thym... 15801839
D(2) dopamine receptor Ki = 90.0 nM 7.05 In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor... 11597417
D(3) dopamine receptor Ki = 150.0 nM 6.82 In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D... 11597417
D(3) dopamine receptor Ki = 150.0 nM 6.82 Low inhibition constant against [3H]spiperone binding to human Dopamine receptor... 15801839
D(3) dopamine receptor Ki = 150.0 nM 6.82 Low binding affinity towards human dopamine receptor 3 expressed in Chinese hams... 16134944
D(4) dopamine receptor Ki = 2500.0 nM 5.6 Low inhibition constant against [3H]spiperone binding to human Dopamine receptor... 15801839

Literature References

PubMed DOI Target Context # Activities
15801839 10.1021/jm049269+ D(2) dopamine receptor 8
15801839 10.1021/jm049269+ D(3) dopamine receptor 5
15801839 10.1021/jm049269+ D(4) dopamine receptor 4
16134944 10.1021/jm0503805 D(2) dopamine receptor 4
16134944 10.1021/jm0503805 D(3) dopamine receptor 4
11597417 10.1016/s0960-894x(01)00564-9 D(2) dopamine receptor 3
11597417 10.1016/s0960-894x(01)00564-9 D(3) dopamine receptor 2
16134944 10.1021/jm0503805 D(4) dopamine receptor 2
11597417 10.1016/s0960-894x(01)00564-9 D(1A) dopamine receptor 1
15801839 10.1021/jm049269+ D(1A) dopamine receptor 1
16134944 10.1021/jm0503805 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine