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Compound Detail

CHEMBL210405

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c1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210405
Phase Preclinical
Structure Type MOL
InChI Key PMMMMZICRVMUKQ-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.19
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4
MW 318.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.97

Activity Summary

Ki 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.0 9.0 1.0 3
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.3 7.3 50.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.12 6.958 75.0 5
Unchecked
CHEMBL612545
 Ki 6.96 6.96 110.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.85 6.85 140.0 3
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.8 5.8 1600.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.8 5.8 1600.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.76 5.76 1750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(4) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(4) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 23428965
5-hydroxytryptamine receptor 1A Ki = 50.0 nM 7.3 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus hom... 20153652
D(2) dopamine receptor Ki = 75.0 nM 7.12 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(2) dopamine receptor Ki = 75.0 nM 7.12 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 23428965
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]nemonapride from D2-like receptor in Wistar rat striatum hom... 20153652
D(2) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(3) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(3) dopamine receptor Ki = 141.25 nM 6.85 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(2) dopamine receptor Ki = 141.25 nM 6.85 Binding affinity to dopamine D2 17266201
D(3) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 23428965
D(2) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 23428965
D(1A) dopamine receptor Ki = 1600.0 nM 5.8 Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal memb... 16563764
D(1A) dopamine receptor Ki = 1600.0 nM 5.8 Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine striatum 23428965
5-hydroxytryptamine receptor 2A Ki = 1750.0 nM 5.76 Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogena... 20153652

Literature References

PubMed DOI Target Context # Activities
20153652 10.1016/j.bmc.2010.01.040 Unchecked 4
16563764 10.1016/j.bmcl.2006.02.075 D(2) dopamine receptor 2
23428965 10.1016/j.bmc.2013.01.065 D(4) dopamine receptor 2
23428965 10.1016/j.bmc.2013.01.065 D(2) dopamine receptor 2
16563764 10.1016/j.bmcl.2006.02.075 D(3) dopamine receptor 1
16563764 10.1016/j.bmcl.2006.02.075 D(4) dopamine receptor 1
16563764 10.1016/j.bmcl.2006.02.075 D(1A) dopamine receptor 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1
17266201 10.1021/jm0611152 D(3) dopamine receptor 1
17266201 10.1021/jm0611152 D(4) dopamine receptor 1
17266201 10.1021/jm0611152 D(2) dopamine receptor 1
20153652 10.1016/j.bmc.2010.01.040 Mus musculus 1
20153652 10.1016/j.bmc.2010.01.040 5-hydroxytryptamine receptor 1A 1
20153652 10.1016/j.bmc.2010.01.040 5-hydroxytryptamine receptor 2A 1
23428965 10.1016/j.bmc.2013.01.065 D(3) dopamine receptor 1
23428965 10.1016/j.bmc.2013.01.065 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine