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Compound Detail

CHEMBL4100183

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O=C1COc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100183
Phase Preclinical
Structure Type MOL
InChI Key NQUFJLNBHRSFTR-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.35
ALogP
8
HBA
2
HBD
91.6
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 C23H27N5O4
MW 437.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.09

Activity Summary

Ki 9 meas. best 9.15
EC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.15 9.15 0.7 1
D(2) dopamine receptor
CHEMBL217
 Ki 9.07 8.885 0.9 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.32 8.32 4.8 1
Unchecked
CHEMBL612545
 Ki 7.82 7.71 15.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.21 7.21 62.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.89 5.89 1300.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.64 5.64 2300.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.71 nM 9.15 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... 28489379
D(2) dopamine receptor Ki = 0.86 nM 9.07 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... 28489379
D(2) dopamine receptor Ki = 2.0 nM 8.7 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... 28489379
D(4) dopamine receptor Ki = 4.8 nM 8.32 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... 28489379
Unchecked Ki = 15.0 nM 7.82 Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... 28489379
Unchecked Ki = 25.0 nM 7.6 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... 28489379
D(2) dopamine receptor EC50 = 62.0 nM 7.21 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
5-hydroxytryptamine receptor 2A Ki = 1300.0 nM 5.89 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28489379
D(1A) dopamine receptor Ki = 2300.0 nM 5.64 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes ... 28489379
D(1B) dopamine receptor Ki = 16000.0 nM 4.8 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