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Compound Detail

CHEMBL94067

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CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94067
Phase Preclinical
Structure Type MOL
InChI Key BFTXVLUTUUBYLQ-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
5.64
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.65
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N
MW 327.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.49

Activity Summary

Ki 16 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.82 6.39 150.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 6.28 6.215 520.0 4
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.08 5.895 830.0 4
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.08 5.8 830.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 150.0 nM 6.82 Affinity was evaluated as inhibition constant for dopamine D-4 receptor 8064797
D(4) dopamine receptor Ki = 270.0 nM 6.57 Affinity was evaluated as inhibition constant for dopamine D-4 receptor 8064797
D(4) dopamine receptor Ki = 270.0 nM 6.57 Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D4 in C... 7861418
D(2) dopamine receptor Ki = 520.0 nM 6.28 Affinity was evaluated as inhibition constant for dopamine D-2 receptor 8064797
D(2) dopamine receptor Ki = 570.0 nM 6.24 Affinity was evaluated as inhibition constant for dopamine D-2 receptor 8064797
D(2) dopamine receptor Ki = 570.0 nM 6.24 Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in ... 7861418
D(2) dopamine receptor Ki = 790.0 nM 6.1 Affinity was evaluated as inhibition constant for dopamine D-2 receptor 8064797
5-hydroxytryptamine receptor 2A Ki = 830.0 nM 6.08 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797
5-hydroxytryptamine receptor 2C Ki = 830.0 nM 6.08 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797
5-hydroxytryptamine receptor 2A Ki = 1200.0 nM 5.92 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797
5-hydroxytryptamine receptor 2A Ki = 1200.0 nM 5.92 Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide... 7861418
5-hydroxytryptamine receptor 2C Ki = 1500.0 nM 5.82 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797
5-hydroxytryptamine receptor 2C Ki = 1500.0 nM 5.82 Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide... 7861418
5-hydroxytryptamine receptor 2A Ki = 2200.0 nM 5.66 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797
D(4) dopamine receptor Ki = 2500.0 nM 5.6 Affinity was evaluated as inhibition constant for dopamine D-4 receptor 8064797
5-hydroxytryptamine receptor 2C Ki = 3300.0 nM 5.48 Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine ... 8064797

Literature References

PubMed DOI Target Context # Activities
8064797 10.1021/jm00043a008 D(2) dopamine receptor 3
8064797 10.1021/jm00043a008 D(4) dopamine receptor 3
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2A 3
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2C 3
8064797 10.1021/jm00043a008 Dopamine receptors; D2 & D4 3
8064797 10.1021/jm00043a008 Unchecked 3
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 Unchecked 1

Data from ChEMBL 36 via Core Engine