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Compound Detail

CHEMBL4092441

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O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092441
Phase Preclinical
Structure Type MOL
InChI Key XRIVHXPJBXAZDT-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.86
ALogP
7
HBA
2
HBD
86.1
PSA (Ų)
0.44
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 C24H27N5O3
MW 433.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

Ki 9 meas. best 8.43
EC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.43 8.255 3.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.42 8.42 3.8 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.51 7.51 31.0 1
Unchecked
CHEMBL612545
 Ki 7.2 7.13 63.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.62 6.62 240.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.44 5.44 3600.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.33 5.33 4700.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 3.7 nM 8.43 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(3) dopamine receptor Ki = 3.8 nM 8.42 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor Ki = 8.3 nM 8.08 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(4) dopamine receptor Ki = 31.0 nM 7.51 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 63.0 nM 7.2 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
Unchecked Ki = 87.0 nM 7.06 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
D(2) dopamine receptor EC50 = 240.0 nM 6.62 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
5-hydroxytryptamine receptor 2A Ki = 3600.0 nM 5.44 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1A) dopamine receptor Ki = 4700.0 nM 5.33 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379
D(1B) dopamine receptor Ki = 13000.0 nM 4.89 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