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Compound Detail

CHEMBL3287395

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CCOC(=O)c1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287395
Phase Preclinical
Structure Type MOL
InChI Key HXHZPLKJASKRCI-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

491.4
MW (Da)
4.80
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28Cl2N4O3
MW 491.42
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.64

Activity Summary

Ki 8 meas. best 8.68
EC50 6 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.68 8.68 2.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.17 8.15 6.7 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 Ki 7.37 7.345 43.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.33 7.33 47.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.25 7.245 56.2 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.82 6.82 150.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.36 6.36 436.5 2
Unchecked
CHEMBL612545
 EC50 6.13 6.13 740.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 2.1 nM 8.68 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
D(2) dopamine receptor Ki = 6.7 nM 8.17 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
D(2) dopamine receptor Ki = 7.4 nM 8.13 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
5-hydroxytryptamine receptor 2A Ki = 22.0 nM 7.66 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 24831693
Unchecked Ki = 43.0 nM 7.37 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(4) dopamine receptor Ki = 47.0 nM 7.33 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
Unchecked Ki = 48.0 nM 7.32 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
D(3) dopamine receptor EC50 = 56.23 nM 7.25 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(3) dopamine receptor EC50 = 57.0 nM 7.24 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(1A) dopamine receptor Ki = 150.0 nM 6.82 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 24831693
D(2) dopamine receptor EC50 = 436.52 nM 6.36 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
D(2) dopamine receptor EC50 = 440.0 nM 6.36 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
Unchecked EC50 = 741.31 nM 6.13 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 740.0 nM 6.13 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 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