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Compound Detail

CHEMBL4061986

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Oc1ccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061986
Phase Preclinical
Structure Type MOL
InChI Key YRCMSWAPYVIAQO-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.57
ALogP
7
HBA
1
HBD
66.1
PSA (Ų)
0.46
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 C24H27N5O2
MW 417.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

Ki 9 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.6 7.54 25.0 2
Unchecked
CHEMBL612545
 Ki 7.55 7.29 28.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.3 7.3 50.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.26 7.26 55.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.7 6.7 200.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.96 5.96 1100.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 25.0 nM 7.6 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
Unchecked Ki = 28.0 nM 7.55 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
D(2) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(3) dopamine receptor Ki = 50.0 nM 7.3 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(4) dopamine receptor Ki = 55.0 nM 7.26 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 93.0 nM 7.03 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
5-hydroxytryptamine receptor 2A Ki = 200.0 nM 6.7 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1A) dopamine receptor Ki = 1100.0 nM 5.96 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379
D(1B) dopamine receptor Ki = 5800.0 nM 5.24 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