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Compound Detail

CHEMBL3287396

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OCc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287396
Phase Preclinical
Structure Type MOL
InChI Key PIZUPLOSIUAOMH-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
4.11
ALogP
6
HBA
1
HBD
53.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26Cl2N4O2
MW 449.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

Ki 8 meas. best 8.89
EC50 6 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.89 8.89 1.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.64 8.575 2.3 2
Unchecked
CHEMBL612545
 Ki 8.29 8.265 5.1 2
D(3) dopamine receptor
CHEMBL234
 EC50 8.23 8.23 5.9 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.8 7.8 16.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.46 7.46 35.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.62 6.62 240.0 1
Unchecked
CHEMBL612545
 EC50 6.59 6.585 257.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.27 6.27 537.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.3 nM 8.89 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
D(2) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
D(2) dopamine receptor Ki = 3.1 nM 8.51 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
Unchecked Ki = 5.1 nM 8.29 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked Ki = 5.7 nM 8.24 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
D(3) dopamine receptor EC50 = 5.888 nM 8.23 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(3) dopamine receptor EC50 = 5.9 nM 8.23 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
5-hydroxytryptamine receptor 2A Ki = 16.0 nM 7.8 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 24831693
D(4) dopamine receptor Ki = 35.0 nM 7.46 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
D(1A) dopamine receptor Ki = 240.0 nM 6.62 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 24831693
Unchecked EC50 = 257.04 nM 6.59 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 260.0 nM 6.58 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(2) dopamine receptor EC50 = 537.03 nM 6.27 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
D(2) dopamine receptor EC50 = 540.0 nM 6.27 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693

Literature References

PubMed DOI Target Context # Activities
24831693 10.1021/jm5004039 D(2) dopamine receptor 7
24831693 10.1021/jm5004039 D(3) dopamine receptor 4
24831693 10.1021/jm5004039 Unchecked 4
24831693 10.1021/jm5004039 D(1A) dopamine receptor 1
24831693 10.1021/jm5004039 D(4) dopamine receptor 1
24831693 10.1021/jm5004039 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine