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Compound Detail

CHEMBL4064742

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O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064742
Phase Preclinical
Structure Type MOL
InChI Key GMKWDFMANHJRNB-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
2.98
ALogP
7
HBA
3
HBD
103.4
PSA (Ų)
0.41
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 C26H32N4O5
MW 480.57
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.73

Activity Summary

Ki 9 meas. best 8.8
EC50 3 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.8 8.8 1.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.7 8.7 2.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.22 7.22 60.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.11 6.5467 78.0 3
Unchecked
CHEMBL612545
 Ki 6.7 6.625 200.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.7 5.7 2000.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.57 5.57 2700.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(3) dopamine receptor Ki = 2.0 nM 8.7 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(4) dopamine receptor Ki = 60.0 nM 7.22 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor EC50 = 78.0 nM 7.11 Agonist activity at human D2S receptor expressed in HEK293T cell membranes coexp... 28489379
Unchecked Ki = 200.0 nM 6.7 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
Unchecked Ki = 280.0 nM 6.55 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
D(2) dopamine receptor EC50 = 470.0 nM 6.33 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
D(2) dopamine receptor EC50 = 630.0 nM 6.2 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
5-hydroxytryptamine receptor 2A Ki = 2000.0 nM 5.7 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1A) dopamine receptor Ki = 2700.0 nM 5.57 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379
D(1B) dopamine receptor Ki = 15000.0 nM 4.82 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 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