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Compound Detail

CHEMBL4084690

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O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5oc(=O)ccc45)CC3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084690
Phase Preclinical
Structure Type MOL
InChI Key DMEAUWNQEDPHFL-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.75
ALogP
7
HBA
2
HBD
95.2
PSA (Ų)
0.40
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 C27H31N3O5
MW 477.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.39

Activity Summary

Ki 7 meas. best 7.43
EC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.43 7.215 37.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.89 6.775 130.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.62 6.62 240.0 1
Unchecked
CHEMBL612545
 Ki 6.1 6.075 800.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.64 5.64 2300.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 37.0 nM 7.43 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor EC50 = 130.0 nM 6.89 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
D(2) dopamine receptor EC50 = 220.0 nM 6.66 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
D(3) dopamine receptor Ki = 240.0 nM 6.62 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 800.0 nM 6.1 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
Unchecked Ki = 900.0 nM 6.05 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
5-hydroxytryptamine receptor 2A Ki = 2300.0 nM 5.64 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(4) dopamine receptor Ki = 5000.0 nM 5.3 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379

Literature References

PubMed DOI Target Context # Activities
28489379 10.1021/acs.jmedchem.7b00363 D(2) dopamine receptor 8
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