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Compound Detail

CHEMBL372020

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

Basic Information

ChEMBL ID CHEMBL372020
Phase Preclinical
Structure Type MOL
InChI Key VQEFMIATWHWTNX-ZDUSSCGKSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

245.4
MW (Da)
2.80
ALogP
3
HBA
0
HBD
32.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H23N3
MW 245.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.06

Activity Summary

Ki 9 meas. best 8.14
EC50 3 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.62 8.62 2.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.14 7.71 7.2 3
D(4) dopamine receptor
CHEMBL219
 Ki 7.4 6.205 40.0 2
D(2) dopamine receptor
CHEMBL339
 EC50 7.38 7.135 42.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.89 6.0225 130.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 2.4 nM 8.62 Effective concentration to stimulate human Dopamine receptor D3 mediated [3H]-th... 15801839
D(3) dopamine receptor Ki = 7.244 nM 8.14 Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3... 15801839
D(3) dopamine receptor Ki = 7.2 nM 8.14 High inhibition constant against [3H]spiperone binding to human Dopamine recepto... 15801839
D(4) dopamine receptor Ki = 40.0 nM 7.4 High inhibition constant against [3H]spiperone binding to human Dopamine recepto... 15801839
D(2) dopamine receptor EC50 = 42.0 nM 7.38 Effective concentration to stimulate rat Dopamine receptor D2L mediated [3H]thym... 15801839
D(2) dopamine receptor EC50 = 130.0 nM 6.89 Effective concentration to stimulate rat Dopamine receptor D2S mediated [3H]thym... 15801839
D(2) dopamine receptor Ki = 130.0 nM 6.89 High inhibition constant against [3H]spiperone binding to human Dopamine recepto... 15801839
D(3) dopamine receptor Ki = 140.0 nM 6.85 Low inhibition constant against [3H]spiperone binding to human Dopamine receptor... 15801839
D(2) dopamine receptor Ki = 190.0 nM 6.72 High inhibition constant against [3H]spiperone binding to human Dopamine recepto... 15801839
D(2) dopamine receptor Ki = 5100.0 nM 5.29 Low inhibition constant against [3H]spiperone binding to human Dopamine receptor... 15801839
D(2) dopamine receptor Ki = 6500.0 nM 5.19 Low inhibition constant against [3H]spiperone binding to human Dopamine receptor... 15801839
D(4) dopamine receptor Ki = 9700.0 nM 5.01 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 3
15801839 10.1021/jm049269+ D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine