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Compound Detail

CHEMBL3287390

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Clc1cccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287390
Phase Preclinical
Structure Type MOL
InChI Key QNWQLJBICCQPMP-UHFFFAOYSA-N
4
Targets
14
Activities
2
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 -1.72

Activity Summary

Ki 8 meas. best 8.15
EC50 6 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.15 8.15 7.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.47 7.44 34.0 2
Unchecked
CHEMBL612545
 Ki 7.21 6.53 62.0 4
D(3) dopamine receptor
CHEMBL234
 EC50 7.18 7.18 66.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.89 6.89 130.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.75 6.75 177.8 2
Unchecked
CHEMBL612545
 EC50 6.45 6.445 354.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 7.0 nM 8.15 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
D(2) dopamine receptor Ki = 34.0 nM 7.47 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
D(2) dopamine receptor Ki = 39.0 nM 7.41 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
Unchecked Ki = 62.0 nM 7.21 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(3) dopamine receptor EC50 = 66.07 nM 7.18 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(3) dopamine receptor EC50 = 66.0 nM 7.18 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
D(4) dopamine receptor Ki = 130.0 nM 6.89 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
D(2) dopamine receptor EC50 = 177.83 nM 6.75 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
D(2) dopamine receptor EC50 = 180.0 nM 6.75 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
Unchecked EC50 = 354.81 nM 6.45 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 360.0 nM 6.44 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked Ki = 390.0 nM 6.41 Displacement of [3H]-ketanserin from pig 5HT2 receptor by competitive binding as... 24831693
Unchecked Ki = 2900.0 nM 5.54 Displacement of [3H]SCH23390 from pig dopamine D1 receptor by competitive bindin... 24831693

Literature References

PubMed DOI Target Context # Activities
24831693 10.1021/jm5004039 D(2) dopamine receptor 7
24831693 10.1021/jm5004039 Unchecked 6
24831693 10.1021/jm5004039 D(3) dopamine receptor 4
24831693 10.1021/jm5004039 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine