Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL88870

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88870
Phase Preclinical
Structure Type MOL
InChI Key NJUSHLPQKJYNMD-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.59
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.75
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 C23H26N2
MW 330.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.08

Activity Summary

Ki 6 meas. best 7.09
IC50 3 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 7.09 7.09 81.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.92 6.92 120.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.6 6.6 250.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.54 6.54 290.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.41 6.41 390.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 6.38 6.38 415.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 6.27 6.27 540.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.57 5.57 2700.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 5.32 5.32 4750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 81.0 nM 7.09 Affinity was evaluated by inhibition of [3H]GR-65630 binding to NG108-15 cell tr... 8064797
D(1A) dopamine receptor Ki = 120.0 nM 6.92 Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H... 8064797
5-hydroxytryptamine receptor 2A Ki = 250.0 nM 6.6 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
D(2) dopamine receptor Ki = 290.0 nM 6.54 Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans... 8064797
5-hydroxytryptamine receptor 2C Ki = 390.0 nM 6.41 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
Muscarinic acetylcholine receptor IC50 = 415.0 nM 6.38 Binding affinity was determined against Muscarinic acetylcholine receptor using ... 1967652
D(1A) dopamine receptor IC50 = 540.0 nM 6.27 Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain 1967652
D(4) dopamine receptor Ki = 2700.0 nM 5.57 Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran... 8064797
D(2) dopamine receptor IC50 = 4750.0 nM 5.32 Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain 1967652

Literature References

PubMed DOI Target Context # Activities
8064797 10.1021/jm00043a008 Unchecked 2
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 Serotonin 3 (5-HT3) receptor 1
8064797 10.1021/jm00043a008 Dopamine receptors; D2 & D4 1
1967652 10.1021/jm00164a053 Muscarinic acetylcholine receptor 1
1967652 10.1021/jm00164a053 D(1A) dopamine receptor 1
1967652 10.1021/jm00164a053 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine