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Compound Detail

CHEMBL3287403

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O/N=C/c1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287403
Phase Preclinical
Structure Type MOL
InChI Key DWMNREQVNSYYID-WGOQTCKBSA-N
6
Targets
30
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
4.43
ALogP
7
HBA
1
HBD
65.6
PSA (Ų)
0.23
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 C22H25Cl2N5O2
MW 462.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

Ki 16 meas. best 9.77
EC50 12 meas. best 8.89
IC50 2 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.77 9.22 0.2 4
D(3) dopamine receptor
CHEMBL234
 Ki 9.16 8.9 0.7 2
Unchecked
CHEMBL612545
 EC50 8.89 8.51 1.3 4
Unchecked
CHEMBL612545
 Ki 8.54 8.195 2.9 4
D(2) dopamine receptor
CHEMBL217
 IC50 8.42 8.42 3.8 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.4 8.255 4.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.28 8.25 5.3 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.41 7.3925 38.9 4
D(2) dopamine receptor
CHEMBL217
 EC50 6.63 6.595 234.4 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.17 5.77 670.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.17 nM 9.77 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
D(2) dopamine receptor Ki = 0.25 nM 9.6 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
D(3) dopamine receptor Ki = 0.69 nM 9.16 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
Unchecked EC50 = 1.3 nM 8.89 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 1.349 nM 8.87 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(2) dopamine receptor Ki = 1.7 nM 8.77 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
D(2) dopamine receptor Ki = 1.8 nM 8.74 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
D(3) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
Unchecked Ki = 2.9 nM 8.54 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(2) dopamine receptor IC50 = 3.802 nM 8.42 Antagonist activity at human dopamine D2 short receptor transiently expressed in... 24831693
D(2) dopamine receptor IC50 = 3.8 nM 8.42 Antagonist activity at human dopamine D2 short receptor transiently expressed in... 24831693
5-hydroxytryptamine receptor 2A Ki = 4.0 nM 8.4 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 24831693
Unchecked Ki = 4.2 nM 8.38 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
D(4) dopamine receptor Ki = 5.3 nM 8.28 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
D(4) dopamine receptor Ki = 6.0 nM 8.22 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
Unchecked Ki = 6.6 nM 8.18 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 7.2 nM 8.14 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 7.244 nM 8.14 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
5-hydroxytryptamine receptor 2A Ki = 7.7 nM 8.11 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 24831693
Unchecked Ki = 21.0 nM 7.68 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693

Literature References

PubMed DOI Target Context # Activities
24831693 10.1021/jm5004039 D(2) dopamine receptor 17
24831693 10.1021/jm5004039 Unchecked 9
24831693 10.1021/jm5004039 D(3) dopamine receptor 8
24831693 10.1021/jm5004039 D(1A) dopamine receptor 2
24831693 10.1021/jm5004039 D(4) dopamine receptor 2
24831693 10.1021/jm5004039 5-hydroxytryptamine receptor 2A 2

Data from ChEMBL 36 via Core Engine