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Compound Detail

CHEMBL211026

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c1ccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211026
Phase Preclinical
Structure Type MOL
InChI Key QLOFPPKCJSHBIO-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.59
ALogP
5
HBA
0
HBD
37.2
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 C19H21N5
MW 319.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.96

Activity Summary

Ki 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.0 8.0 9.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.32 6.32 480.0 1
Unchecked
CHEMBL612545
 Ki 6.14 6.14 730.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.07 5.945 860.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.92 5.92 1200.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.25 5.25 5660.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 9.9 nM 8.0 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
5-hydroxytryptamine receptor 1A Ki = 480.0 nM 6.32 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus hom... 20153652
Unchecked Ki = 730.0 nM 6.14 Displacement of [3H]nemonapride from D2-like receptor in Wistar rat striatum hom... 20153652
D(2) dopamine receptor Ki = 860.0 nM 6.07 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(3) dopamine receptor Ki = 1200.0 nM 5.92 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(2) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
5-hydroxytryptamine receptor 2A Ki = 5660.0 nM 5.25 Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogena... 20153652
D(1A) dopamine receptor Ki = 21000.0 nM 4.68 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
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