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Compound Detail

CHEMBL484599

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CCCN1CCO[C@@H]2c3cc(C(N)=O)ccc3CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484599
Phase Preclinical
Structure Type MOL
InChI Key XKTRZPQOQOCNJU-HUUCEWRRSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
1.88
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N2O2
MW 274.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.17

Activity Summary

IC50 4 meas. best 8.38
EC50 3 meas. best 8.82
Ki 2 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor D2 and D3
CHEMBL2111342
 EC50 8.82 8.82 1.5 1
D(3) dopamine receptor
CHEMBL234
 EC50 8.64 8.64 2.3 1
D(3) dopamine receptor
CHEMBL3138
 IC50 8.38 8.38 4.1 1
Dopamine receptor D2 and D3
CHEMBL2111342
 IC50 7.84 7.745 14.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.83 7.83 14.8 1
D(2) dopamine receptor
CHEMBL339
 EC50 7.3 7.3 49.5 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.39 6.39 406.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.92 5.92 1202.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor D2 and D3 EC50 = 1.5 nM 8.82 Agonist activity at Rattus norvegicus (rat) dopamine D2/D3 receptor transfected ... -
D(3) dopamine receptor EC50 = 2.291 nM 8.64 Activation of human dopamine D3 receptor expressed in CHO cells assessed as [35S... 19324548
D(3) dopamine receptor IC50 = 4.13 nM 8.38 Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine ... -
Dopamine receptor D2 and D3 IC50 = 14.6 nM 7.84 Displacement of [3H]nemonapride from Rattus norvegicus (rat) chimeric dopamine D... -
D(3) dopamine receptor Ki = 14.79 nM 7.83 Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed i... 19324548
Dopamine receptor D2 and D3 IC50 = 22.3 nM 7.65 Displacement of [3H]nemonapride from Rattus norvegicus (rat) chimeric dopamine D... -
D(2) dopamine receptor EC50 = 49.5 nM 7.3 Agonist activity at Rattus norvegicus (rat) dopamine D2 receptor transfected in ... -
D(2) dopamine receptor IC50 = 406.0 nM 6.39 Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine ... -
D(2) dopamine receptor Ki = 1202.26 nM 5.92 Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed ... 19324548

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-004-0006-x Dopamine receptor D2 and D3 4
19324548 10.1016/j.bmcl.2009.03.015 D(3) dopamine receptor 3
- 10.1007/s00044-004-0006-x D(2) dopamine receptor 3
19324548 10.1016/j.bmcl.2009.03.015 D(2) dopamine receptor 1
19324548 10.1016/j.bmcl.2009.03.015 Unchecked 1
- 10.1007/s00044-004-0006-x Unchecked 1
- 10.1007/s00044-004-0006-x D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine