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

CHEMBL379602

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
COc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379602
Phase Preclinical
Structure Type MOL
InChI Key VFDZFYCKUWKAKM-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.20
ALogP
5
HBA
0
HBD
33.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O
MW 348.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.99

Activity Summary

Ki 7 meas. best 9.55
EC50 4 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 9.68 9.68 0.2 1
D(2) dopamine receptor
CHEMBL217
 EC50 9.66 9.605 0.2 2
D(4) dopamine receptor
CHEMBL219
 Ki 9.55 9.55 0.3 1
D(4) dopamine receptor
CHEMBL219
 EC50 9.22 9.22 0.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.17 8.17 6.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.1 8.03 8.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.46 7.46 35.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 0.21 nM 9.68 Intrinsic activity against dopamine D3 receptor assessed as [3H]thymidine uptake... 16563764
D(2) dopamine receptor EC50 = 0.22 nM 9.66 Intrinsic activity against dopamine D2(short) receptor assessed as [3H]thymidine... 16563764
D(2) dopamine receptor EC50 = 0.28 nM 9.55 Intrinsic activity against dopamine D2(long) receptor assessed as [3H]thymidine ... 16563764
D(4) dopamine receptor Ki = 0.28 nM 9.55 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(4) dopamine receptor EC50 = 0.6 nM 9.22 Intrinsic activity against dopamine D4 receptor assessed as [3H]thymidine uptake... 16563764
5-hydroxytryptamine receptor 1A Ki = 6.8 nM 8.17 Displacement of [3H]WAY-100635 from 5HT1A receptor in porcine striatal membrane 16563764
D(2) dopamine receptor Ki = 8.0 nM 8.1 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(2) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(3) dopamine receptor Ki = 35.0 nM 7.46 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(1A) dopamine receptor Ki = 1000.0 nM 6.0 Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal memb... 16563764
5-hydroxytryptamine receptor 2A Ki = 1300.0 nM 5.89 Displacement of [3H]WAY100635 from 5HT2 receptor in porcine striatal membrane 16563764

Literature References

PubMed DOI Target Context # Activities
16563764 10.1016/j.bmcl.2006.02.075 D(2) dopamine receptor 8
16563764 10.1016/j.bmcl.2006.02.075 D(4) dopamine receptor 4
16563764 10.1016/j.bmcl.2006.02.075 D(3) dopamine receptor 3
16563764 10.1016/j.bmcl.2006.02.075 D(1A) dopamine receptor 1
16563764 10.1016/j.bmcl.2006.02.075 5-hydroxytryptamine receptor 1A 1
16563764 10.1016/j.bmcl.2006.02.075 5-hydroxytryptamine receptor 2A 1
17266201 10.1021/jm0611152 Dopamine receptors; D2 & D3 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine