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Compound Detail

CHEMBL210955

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Clc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210955
Phase Preclinical
Structure Type MOL
InChI Key VRWKFSXVIDXVMV-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

352.9
MW (Da)
3.85
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.71
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 C20H21ClN4
MW 352.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.23

Activity Summary

Ki 11 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.54 8.54 2.9 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.42 6.42 380.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.04 6.04 920.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.72 5.6 1900.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 5.72 5.72 1900.0 2
Unchecked
CHEMBL612545
 Ki 5.43 5.43 3740.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.9 nM 8.54 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(4) dopamine receptor Ki = 2.884 nM 8.54 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
5-hydroxytryptamine receptor 1A Ki = 380.0 nM 6.42 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus hom... 20153652
5-hydroxytryptamine receptor 2A Ki = 920.0 nM 6.04 Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogena... 20153652
D(2) dopamine receptor Ki = 1900.0 nM 5.72 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(3) dopamine receptor Ki = 1900.0 nM 5.72 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(3) dopamine receptor Ki = 1905.46 nM 5.72 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(2) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(2) dopamine receptor Ki = 2884.03 nM 5.54 Binding affinity to dopamine D2 17266201
Unchecked Ki = 3740.0 nM 5.43 Displacement of [3H]nemonapride from D2-like receptor in Wistar rat striatum hom... 20153652
D(1A) dopamine receptor Ki = 7500.0 nM 5.12 Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal memb... 16563764

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
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; D2 & D3 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 5-hydroxytryptamine receptor 1A 1
20153652 10.1016/j.bmc.2010.01.040 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine