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Compound Detail

CHEMBL4083727

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Oc1ccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c2c1OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083727
Phase Preclinical
Structure Type MOL
InChI Key ASSMUHYHXZFLKM-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.79
ALogP
8
HBA
1
HBD
71.7
PSA (Ų)
0.58
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 C23H28N4O4
MW 424.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.06

Activity Summary

Ki 9 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.89 7.425 13.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.4 7.4 40.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.17 7.065 68.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.8 6.8 160.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.32 6.32 480.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.28 5.28 5300.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 13.0 nM 7.89 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
D(3) dopamine receptor Ki = 40.0 nM 7.4 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor Ki = 68.0 nM 7.17 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 110.0 nM 6.96 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
D(4) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
5-hydroxytryptamine receptor 2A Ki = 480.0 nM 6.32 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1A) dopamine receptor Ki = 5300.0 nM 5.28 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379
D(1B) dopamine receptor Ki = 19000.0 nM 4.72 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