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Compound Detail

CHEMBL3287394

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Clc1cccc(N2CCN(CCCCOc3cc4ccccn4n3)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287394
Phase Preclinical
Structure Type MOL
InChI Key ANOQJCMMWZANCH-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
4.62
ALogP
5
HBA
0
HBD
33.0
PSA (Ų)
0.52
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 C21H24Cl2N4O
MW 419.36
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.85

Activity Summary

Ki 8 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.46 8.46 3.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.03 8.015 9.4 2
Unchecked
CHEMBL612545
 Ki 7.77 7.0475 17.0 4
D(4) dopamine receptor
CHEMBL219
 Ki 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
D(2) dopamine receptor Ki = 9.4 nM 8.03 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
D(2) dopamine receptor Ki = 10.0 nM 8.0 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
Unchecked Ki = 17.0 nM 7.77 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
Unchecked Ki = 23.0 nM 7.64 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(4) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
Unchecked Ki = 150.0 nM 6.82 Displacement of [3H]-ketanserin from pig 5HT2 receptor by competitive binding as... 24831693
Unchecked Ki = 1100.0 nM 5.96 Displacement of [3H]SCH23390 from pig dopamine D1 receptor by competitive bindin... 24831693

Literature References

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

Data from ChEMBL 36 via Core Engine