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Compound Detail

CHEMBL4064186

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O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5ncccc45)CC3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064186
Phase Preclinical
Structure Type MOL
InChI Key OYKQSDLPRQMVDA-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.81
ALogP
6
HBA
2
HBD
77.9
PSA (Ų)
0.54
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 C26H30N4O3
MW 446.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.84

Activity Summary

Ki 9 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.82 8.645 1.5 2
Unchecked
CHEMBL612545
 Ki 7.92 7.71 12.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.57 7.57 27.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.41 7.41 39.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.03 7.03 94.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.82 5.82 1500.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 3.4 nM 8.47 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 = 27.0 nM 7.57 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
5-hydroxytryptamine receptor 2A Ki = 39.0 nM 7.41 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(4) dopamine receptor Ki = 94.0 nM 7.03 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
D(1A) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379
D(1B) dopamine receptor Ki = 3400.0 nM 5.47 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