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Compound Detail

CHEMBL4087217

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CCCN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087217
Phase Preclinical
Structure Type MOL
InChI Key JNRGVRLFICIPND-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
1.26
ALogP
5
HBA
2
HBD
65.0
PSA (Ų)
0.82
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 C15H21N3O3
MW 291.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.78

Activity Summary

Ki 6 meas. best 8.23
EC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.23 8.23 5.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.46 7.19 35.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.89 6.45 130.0 2
Unchecked
CHEMBL612545
 Ki 6.8 6.775 160.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 5.9 nM 8.23 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 35.0 nM 7.46 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(2) dopamine receptor EC50 = 130.0 nM 6.89 Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... 28870802
Unchecked Ki = 160.0 nM 6.8 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
Unchecked Ki = 180.0 nM 6.75 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
D(4) dopamine receptor Ki = 880.0 nM 6.06 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
D(2) dopamine receptor EC50 = 980.0 nM 6.01 Agonist activity at human D2SR expressed in HEK293 cell membranes co-expressing ... 28870802

Literature References

PubMed DOI Target Context # Activities
28870802 10.1016/j.bmc.2017.08.037 D(2) dopamine receptor 7
28870802 10.1016/j.bmc.2017.08.037 Unchecked 2
28870802 10.1016/j.bmc.2017.08.037 D(1A) dopamine receptor 1
28870802 10.1016/j.bmc.2017.08.037 D(3) dopamine receptor 1
28870802 10.1016/j.bmc.2017.08.037 D(4) dopamine receptor 1
28870802 10.1016/j.bmc.2017.08.037 D(1B) dopamine receptor 1
28870802 10.1016/j.bmc.2017.08.037 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine