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Compound Detail

CHEMBL437490

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Fc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437490
Phase Preclinical
Structure Type MOL
InChI Key ZQEBKQUIKOLFRO-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.33
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.73
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 C20H21FN4
MW 336.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.32

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 6.92 6.92 120.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.4 6.3667 400.0 3
Unchecked
CHEMBL612545
 Ki 6.29 6.29 510.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.27 6.27 537.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.98 5.98 1040.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.72 5.72 1900.0 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 = 120.0 nM 6.92 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus hom... 20153652
D(2) dopamine receptor Ki = 400.0 nM 6.4 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(2) dopamine receptor Ki = 450.0 nM 6.35 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(2) dopamine receptor Ki = 446.68 nM 6.35 Binding affinity to dopamine D2 17266201
Unchecked Ki = 510.0 nM 6.29 Displacement of [3H]nemonapride from D2-like receptor in Wistar rat striatum hom... 20153652
D(3) dopamine receptor Ki = 540.0 nM 6.27 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(3) dopamine receptor Ki = 537.03 nM 6.27 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
5-hydroxytryptamine receptor 2A Ki = 1040.0 nM 5.98 Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogena... 20153652
D(1A) dopamine receptor Ki = 1900.0 nM 5.72 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 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

Data from ChEMBL 36 via Core Engine