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Compound Detail

CHEMBL432762

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CC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432762
Phase Preclinical
Structure Type MOL
InChI Key NLYUVFZOJUSMNV-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.90
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2
MW 304.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.07

Activity Summary

Ki 9 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.92 7.92 12.0 2
D(1A) dopamine receptor
CHEMBL265
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.44 7.44 36.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.33 7.33 47.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.03 7.03 94.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 12.0 nM 7.92 Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran... 8064797
D(4) dopamine receptor Ki = 12.0 nM 7.92 Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in C... 7861418
D(1A) dopamine receptor Ki = 16.0 nM 7.8 Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H... 8064797
5-hydroxytryptamine receptor 2C Ki = 36.0 nM 7.44 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
5-hydroxytryptamine receptor 2C Ki = 36.0 nM 7.44 Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide... 7861418
5-hydroxytryptamine receptor 2A Ki = 47.0 nM 7.33 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
5-hydroxytryptamine receptor 2A Ki = 47.0 nM 7.33 Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide... 7861418
D(2) dopamine receptor Ki = 94.0 nM 7.03 Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans... 8064797
D(2) dopamine receptor Ki = 94.0 nM 7.03 Ability to inhibit the binding of [3H]spiperone to the D2L dopamine receptor in ... 7861418

Literature References

PubMed DOI Target Context # Activities
8064797 10.1021/jm00043a008 D(1A) dopamine receptor 1
8064797 10.1021/jm00043a008 D(2) dopamine receptor 1
8064797 10.1021/jm00043a008 D(4) dopamine receptor 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2A 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2C 1
8064797 10.1021/jm00043a008 Dopamine receptors; D2 & D4 1
8064797 10.1021/jm00043a008 Unchecked 1
7861418 10.1021/jm00004a016 D(2) dopamine receptor 1
7861418 10.1021/jm00004a016 D(4) dopamine receptor 1
7861418 10.1021/jm00004a016 5-hydroxytryptamine receptor 2A 1
7861418 10.1021/jm00004a016 5-hydroxytryptamine receptor 2C 1
7861418 10.1021/jm00004a016 Dopamine receptors; D2 & D4 1
7861418 10.1021/jm00004a016 Dopamine D2 receptor and serotonin 2a receptor 1

Data from ChEMBL 36 via Core Engine