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Compound Detail

CHEMBL4065797

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CCCN1CCCN(c2ccc(O)c3c2OCC(=O)N3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065797
Phase Preclinical
Structure Type MOL
InChI Key QLRIUZVNMLEJEJ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
1.65
ALogP
5
HBA
2
HBD
65.0
PSA (Ų)
0.83
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 C16H23N3O3
MW 305.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.95

Activity Summary

Ki 7 meas. best 8.43
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.43 8.43 3.7 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.25 6.845 56.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 Ki 6.05 6.05 900.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.96 5.96 1100.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.43 5.43 3700.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.7 nM 8.43 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 56.0 nM 7.25 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
D(4) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 360.0 nM 6.44 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
Unchecked Ki = 900.0 nM 6.05 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
D(2) dopamine receptor EC50 = 1100.0 nM 5.96 Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... 28870802
5-hydroxytryptamine receptor 2A Ki = 3700.0 nM 5.43 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28870802
D(1A) dopamine receptor Ki = 8800.0 nM 5.06 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes 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