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

CHEMBL436274

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
Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436274
Phase Preclinical
Structure Type MOL
InChI Key OGHDWFXSMLKLNB-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
4.73
ALogP
5
HBA
1
HBD
43.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN5
MW 417.94
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

Ki 7 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.4 7.4 40.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.99 6.99 103.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.99 6.99 103.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.43 6.43 367.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.05 6.05 892.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 40.0 nM 7.4 In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 ... 12408724
D(4) dopamine receptor Ki = 40.0 nM 7.4 Displacement of [3H]-spiperone from human D4 receptor expressed in CHO-K1 cells ... 33422983
5-hydroxytryptamine receptor 2A Ki = 103.0 nM 6.99 In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical mem... 12408724
5-hydroxytryptamine receptor 2A Ki = 103.0 nM 6.99 Binding affinity to 5HT2A receptor (unknown origin) assessed as inhibition const... 33422983
Adrenergic receptor alpha-1 Ki = 367.0 nM 6.43 In vitro binding affinity at Alpha-1 adrenergic receptor in rat cortical tissues 12408724
D(2) dopamine receptor Ki = 892.0 nM 6.05 In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9... 12408724
D(2) dopamine receptor Ki = 892.0 nM 6.05 Displacement of [3H]-methylspiperone from human D2 receptor transfected in Sf9 c... 33422983

Literature References

PubMed DOI Target Context # Activities
12408724 10.1021/jm0104825 Mus musculus 3
12408724 10.1021/jm0104825 Rattus norvegicus 2
12408724 10.1021/jm0104825 D(4) dopamine receptor 1
12408724 10.1021/jm0104825 D(2) dopamine receptor 1
12408724 10.1021/jm0104825 5-hydroxytryptamine receptor 2A 1
12408724 10.1021/jm0104825 Adrenergic receptor alpha-1 1
12408724 10.1021/jm0104825 Dopamine receptors; D2 & D4 1
12408724 10.1021/jm0104825 Unchecked 1
33422983 10.1016/j.ejmech.2020.113141 D(2) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine