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Compound Detail

CHEMBL3287405

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N#Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287405
Phase Preclinical
Structure Type MOL
InChI Key JERZBICCWPTZQV-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
4.49
ALogP
6
HBA
0
HBD
56.8
PSA (Ų)
0.50
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 C22H23Cl2N5O
MW 444.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.86

Activity Summary

Ki 8 meas. best 9.49
EC50 6 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.49 9.365 0.3 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.82 8.82 1.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.24 8.24 5.7 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.92 7.915 12.0 2
Unchecked
CHEMBL612545
 Ki 7.89 7.45 13.0 2
Unchecked
CHEMBL612545
 EC50 7.2 7.195 63.1 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.96 6.96 109.7 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.31 6.31 490.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.03 6.03 930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.32 nM 9.49 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
D(2) dopamine receptor Ki = 0.58 nM 9.24 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
D(3) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
D(4) dopamine receptor Ki = 5.7 nM 8.24 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
D(3) dopamine receptor EC50 = 12.0 nM 7.92 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(3) dopamine receptor EC50 = 12.3 nM 7.91 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
Unchecked Ki = 13.0 nM 7.89 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 63.1 nM 7.2 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 64.0 nM 7.19 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked Ki = 98.0 nM 7.01 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
D(2) dopamine receptor EC50 = 109.65 nM 6.96 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
D(2) dopamine receptor EC50 = 110.0 nM 6.96 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
5-hydroxytryptamine receptor 2A Ki = 490.0 nM 6.31 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 24831693
D(1A) dopamine receptor Ki = 930.0 nM 6.03 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 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