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Compound Detail

CHEMBL119455

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CN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119455
Phase Preclinical
Structure Type MOL
InChI Key PCGXWSCASZVBJT-CQSZACIVSA-N
6
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
3.14
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO
MW 251.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.37

Activity Summary

Ki 14 meas. best 8.02
IC50 4 meas. best 7.24
EC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.02 8.02 9.6 3
D(1A) dopamine receptor
CHEMBL265
 Ki 7.69 7.6625 20.4 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.31 7.31 49.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 7.24 7.24 58.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.23 7.0925 58.5 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.21 7.21 61.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 6.97 6.965 107.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.97 6.97 108.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 EC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 9.6 nM 8.02 Ability to displace [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine... 7861413
5-hydroxytryptamine receptor 1A Ki = 9.6 nM 8.02 In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytrypt... 8784448
5-hydroxytryptamine receptor 1A Ki = 9.6 nM 8.02 In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8... 8784447
D(1A) dopamine receptor Ki = 20.4 nM 7.69 In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displ... 8784447
D(1A) dopamine receptor Ki = 20.4 nM 7.69 In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor... 8784448
D(1A) dopamine receptor Ki = 20.4 nM 7.69 Ability to displace [3H]SCH-23390 binding to rat striatal Dopamine receptor D1 7861413
D(1A) dopamine receptor Ki = 26.5 nM 7.58 Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum 18251489
5-hydroxytryptamine receptor 1A Ki = 49.0 nM 7.31 Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liqu... 20041669
D(2) dopamine receptor IC50 = 58.0 nM 7.24 In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone disp... 2405158
D(2) dopamine receptor IC50 = 58.0 nM 7.24 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
D(2) dopamine receptor Ki = 58.5 nM 7.23 Ability to displace [3H]raclopride binding to cloned human Dopamine receptor D2A 7861413
D(2) dopamine receptor Ki = 58.5 nM 7.23 Displacement of [3H]raclopride from human Dopamine receptor D2A 8784448
D(2) dopamine receptor Ki = 58.5 nM 7.23 In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displ... 8784447
D(1A) dopamine receptor Ki = 61.0 nM 7.21 Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells... 20041669
D(1A) dopamine receptor IC50 = 107.0 nM 6.97 In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 disp... 2405158
D(2) dopamine receptor Ki = 108.0 nM 6.97 Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum 18251489
D(1A) dopamine receptor IC50 = 110.0 nM 6.96 Displacement of [3H]SCH-23390 from rat dopamine D1 receptor 17228858
D(2) dopamine receptor Ki = 208.0 nM 6.68 Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cell... 20041669
5-hydroxytryptamine receptor 1A EC50 = 5200.0 nM 5.28 Ability to inhibit 5-HT sensitive,forskolin-stimulated adenylyl cyclase(FSC) act... 7861413

Literature References

PubMed DOI Target Context # Activities
8784448 10.1021/jm960189i Rattus norvegicus 6
7861413 10.1021/jm00004a011 5-hydroxytryptamine receptor 1A 4
2405158 10.1021/jm00164a022 Rattus norvegicus 3
8784447 10.1021/jm960188q 5-hydroxytryptamine receptor 1A 1
20041669 10.1021/jm9015763 D(2) dopamine receptor 1
20041669 10.1021/jm9015763 5-hydroxytryptamine receptor 1A 1
18251489 10.1021/jm701045j Unchecked 1
18251489 10.1021/jm701045j D(2) dopamine receptor 1
18251489 10.1021/jm701045j D(1A) dopamine receptor 1
17228858 10.1021/jm060959i D(2) dopamine receptor 1
17228858 10.1021/jm060959i D(1A) dopamine receptor 1
17228858 10.1021/jm060959i 5-hydroxytryptamine receptor 1A 1
8784447 10.1021/jm960188q D(2) dopamine receptor 1
8784447 10.1021/jm960188q D(1A) dopamine receptor 1
2405158 10.1021/jm00164a022 D(1A) dopamine receptor 1
8784448 10.1021/jm960189i D(2) dopamine receptor 1
8784448 10.1021/jm960189i D(1A) dopamine receptor 1
8784448 10.1021/jm960189i 5-hydroxytryptamine receptor 1A 1
7861413 10.1021/jm00004a011 D(2) dopamine receptor 1
7861413 10.1021/jm00004a011 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine