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Compound Detail

CHEMBL210567

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COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210567
Phase Preclinical
Structure Type MOL
InChI Key ZKXPPFSIRYLWQE-UHFFFAOYSA-N
10
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

497.7
MW (Da)
4.91
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.45
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 C32H39N3O2
MW 497.68
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.50

Activity Summary

Ki 24 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.72 9.1833 0.2 3
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 8.6 8.505 2.5 2
Unchecked
CHEMBL612545
 Ki 8.38 7.785 4.2 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.27 8.0833 5.4 3
D(2) dopamine receptor
CHEMBL217
 Ki 8.25 7.8817 5.6 6
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.6 7.42 25.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.31 6.245 490.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.17 6.17 680.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 5.8 5.72 1600.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.19 nM 9.72 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 16759104
D(3) dopamine receptor Ki = 0.49 nM 9.31 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
Adrenergic receptor alpha-1 Ki = 2.5 nM 8.6 Displacement of [3H]prazosin from alpha-1 adrenergic receptor of porcine cortica... 16759104
D(3) dopamine receptor Ki = 3.0 nM 8.52 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 16759104
Adrenergic receptor alpha-1 Ki = 3.9 nM 8.41 Displacement of [3H]prazosin from alpha-1 adrenergic receptor of porcine cortica... 16759104
Unchecked Ki = 4.2 nM 8.38 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(4) dopamine receptor Ki = 5.4 nM 8.27 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 16759104
D(2) dopamine receptor Ki = 5.6 nM 8.25 Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cell... 16759104
D(4) dopamine receptor Ki = 9.5 nM 8.02 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 16759104
D(2) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells 16759104
D(4) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
D(2) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cell... 16759104
D(2) dopamine receptor Ki = 15.0 nM 7.82 Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells 16759104
D(2) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(2) dopamine receptor Ki = 24.0 nM 7.62 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
5-hydroxytryptamine receptor 1A Ki = 25.0 nM 7.6 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor of porcine cortical membrane 16759104
5-hydroxytryptamine receptor 1A Ki = 58.0 nM 7.24 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor of porcine cortical membrane 16759104
Unchecked Ki = 65.0 nM 7.19 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
D(1A) dopamine receptor Ki = 490.0 nM 6.31 Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane 16759104
D(1A) dopamine receptor Ki = 660.0 nM 6.18 Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane 16759104

Literature References

PubMed DOI Target Context # Activities
16759104 10.1021/jm060138d D(3) dopamine receptor 8
16759104 10.1021/jm060138d D(2) dopamine receptor 4
16759104 10.1021/jm060138d D(1A) dopamine receptor 2
16759104 10.1021/jm060138d D(4) dopamine receptor 2
16759104 10.1021/jm060138d 5-hydroxytryptamine receptor 1A 2
16759104 10.1021/jm060138d Serotonin 2 (5-HT2) receptor 2
16759104 10.1021/jm060138d Adrenergic receptor alpha-1 2
20839776 10.1021/jm100899z D(2) dopamine receptor 2
20839776 10.1021/jm100899z Unchecked 2
20839776 10.1021/jm100899z D(1A) dopamine receptor 1
20839776 10.1021/jm100899z D(3) dopamine receptor 1
20839776 10.1021/jm100899z D(4) dopamine receptor 1
20839776 10.1021/jm100899z 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine