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Compound Detail

CHEMBL3287399

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O=Cc1cnn2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287399
Phase Preclinical
Structure Type MOL
InChI Key CALYWAMIHCNUMA-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
4
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 -1.41

Activity Summary

Ki 8 meas. best 8.7
EC50 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.7 8.7 2.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.21 8.15 6.2 2
Unchecked
CHEMBL612545
 Ki 8.01 7.21 9.7 4
D(4) dopamine receptor
CHEMBL219
 Ki 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 EC50 7.7 7.7 19.9 2
D(3) dopamine receptor
CHEMBL234
 EC50 6.96 6.955 110.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.47 6.47 338.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 2.0 nM 8.7 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 24831693
D(2) dopamine receptor Ki = 6.2 nM 8.21 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 24831693
D(2) dopamine receptor Ki = 8.1 nM 8.09 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 24831693
Unchecked Ki = 9.7 nM 8.01 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked Ki = 15.0 nM 7.82 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 24831693
D(4) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 24831693
Unchecked EC50 = 19.95 nM 7.7 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
Unchecked EC50 = 20.0 nM 7.7 Displacement of [3Hprazosin from adrenergic alpha1 receptor in pig cerebral cort... 24831693
D(3) dopamine receptor EC50 = 110.0 nM 6.96 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
D(3) dopamine receptor EC50 = 112.2 nM 6.95 Agonist activity at human dopamine D3 receptor transiently expressed in HEK293 c... 24831693
Unchecked Ki = 170.0 nM 6.77 Displacement of [3H]-ketanserin from pig 5HT2 receptor by competitive binding as... 24831693
D(2) dopamine receptor EC50 = 338.84 nM 6.47 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
D(2) dopamine receptor EC50 = 340.0 nM 6.47 Agonist activity at human dopamine D2 short receptor transiently expressed in HE... 24831693
Unchecked Ki = 570.0 nM 6.24 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