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Compound Detail

CHEMBL4072780

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O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072780
Phase Preclinical
Structure Type MOL
InChI Key DEKJLYJRFGCPNK-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
2.59
ALogP
7
HBA
3
HBD
103.4
PSA (Ų)
0.43
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 C25H30N4O5
MW 466.54
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.62

Activity Summary

Ki 9 meas. best 9.17
EC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.17 9.115 0.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 9.0 9.0 1.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.08 8.08 8.3 1
Unchecked
CHEMBL612545
 Ki 7.82 7.76 15.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.04 7.04 92.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.37 6.37 430.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.38 5.38 4200.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.67 nM 9.17 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 0.87 nM 9.06 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(3) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(4) dopamine receptor Ki = 8.3 nM 8.08 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 15.0 nM 7.82 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
Unchecked Ki = 20.0 nM 7.7 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
D(2) dopamine receptor EC50 = 92.0 nM 7.04 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
5-hydroxytryptamine receptor 2A Ki = 430.0 nM 6.37 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1B) dopamine receptor Ki = 4200.0 nM 5.38 Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes ... 28489379
D(1A) dopamine receptor Ki = 12000.0 nM 4.92 Displacement of [3H]SCH23390 from human D1R 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