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Compound Detail

CHEMBL4091933

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O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091933
Phase Preclinical
Structure Type MOL
InChI Key VAGLBALSMGUHAJ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.03
ALogP
7
HBA
2
HBD
83.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O5
MW 453.54
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.59

Activity Summary

Ki 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.66 8.6 2.2 2
Unchecked
CHEMBL612545
 Ki 7.92 7.405 12.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.42 7.42 38.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.8 6.8 160.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.52 6.52 300.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.35 5.35 4500.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 2.2 nM 8.66 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 2.9 nM 8.54 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
Unchecked Ki = 12.0 nM 7.92 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
D(3) dopamine receptor Ki = 38.0 nM 7.42 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 130.0 nM 6.89 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
5-hydroxytryptamine receptor 2A Ki = 160.0 nM 6.8 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(4) dopamine receptor Ki = 300.0 nM 6.52 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
D(1A) dopamine receptor Ki = 4500.0 nM 5.35 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379
D(1B) dopamine receptor Ki = 16000.0 nM 4.8 Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes ... 28489379

Literature References

PubMed DOI Target Context # Activities
28489379 10.1021/acs.jmedchem.7b00363 D(2) dopamine receptor 4
28489379 10.1021/acs.jmedchem.7b00363 Unchecked 2
28489379 10.1021/acs.jmedchem.7b00363 D(1A) dopamine receptor 1
28489379 10.1021/acs.jmedchem.7b00363 D(3) dopamine receptor 1
28489379 10.1021/acs.jmedchem.7b00363 D(4) dopamine receptor 1
28489379 10.1021/acs.jmedchem.7b00363 D(1B) dopamine receptor 1
28489379 10.1021/acs.jmedchem.7b00363 5-hydroxytryptamine receptor 2A 1
28489379 10.1021/acs.jmedchem.7b00363 HEK293 1

Data from ChEMBL 36 via Core Engine