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Compound Detail

CHEMBL4083239

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O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083239
Phase Preclinical
Structure Type MOL
InChI Key VJUQIMXHRMEYAS-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.10
ALogP
6
HBA
3
HBD
97.9
PSA (Ų)
0.47
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 C26H30N4O4
MW 462.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.49

Activity Summary

Ki 9 meas. best 9.05
EC50 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.05 9.025 0.9 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 Ki 7.32 7.17 48.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.18 7.18 66.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.03 7.03 93.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.66 5.66 2200.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.27 5.27 5400.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.89 nM 9.05 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 48.0 nM 7.32 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
D(4) dopamine receptor Ki = 66.0 nM 7.18 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor EC50 = 93.0 nM 7.03 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
Unchecked Ki = 96.0 nM 7.02 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
5-hydroxytryptamine receptor 2A Ki = 2200.0 nM 5.66 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1A) dopamine receptor Ki = 5400.0 nM 5.27 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379
D(1B) dopamine receptor Ki = 9300.0 nM 5.03 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