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Compound Detail

CHEMBL3287402

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O=Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287402
Phase Preclinical
Structure Type MOL
InChI Key BRJGIZVBTXYEBD-UHFFFAOYSA-N
6
Targets
14
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
4.43
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.38
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 C22H24Cl2N4O2
MW 447.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

Ki 8 meas. best 8.22
EC50 4 meas. best 8.3
IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.3 8.3 5.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.22 8.22 6.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.85 7.85 14.0 2
Unchecked
CHEMBL612545
 Ki 7.75 7.595 18.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 7.66 7.6 22.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.25 7.25 56.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.05 7.05 89.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.75 6.75 180.0 1
Unchecked
CHEMBL612545
 EC50 6.21 6.21 616.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 5.012 nM 8.3 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(3) dopamine receptor EC50 = 5.0 nM 8.3 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(3) dopamine receptor Ki = 6.0 nM 8.22 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
D(2) dopamine receptor Ki = 14.0 nM 7.85 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
D(2) dopamine receptor Ki = 14.0 nM 7.85 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
Unchecked Ki = 18.0 nM 7.75 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(2) dopamine receptor IC50 = 22.0 nM 7.66 Antagonist activity at human dopamine D2 short receptor transiently expressed in... 24831693
D(2) dopamine receptor IC50 = 28.84 nM 7.54 Antagonist activity at human dopamine D2 short receptor transiently expressed in... 24831693
Unchecked Ki = 36.0 nM 7.44 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
5-hydroxytryptamine receptor 2A Ki = 56.0 nM 7.25 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 24831693
D(4) dopamine receptor Ki = 89.0 nM 7.05 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
D(1A) dopamine receptor Ki = 180.0 nM 6.75 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 24831693
Unchecked EC50 = 616.6 nM 6.21 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 620.0 nM 6.21 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 10
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