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Compound Detail

CHEMBL378455

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C1=C(c2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378455
Phase Preclinical
Structure Type MOL
InChI Key UOKGFRGTMUWXQL-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
4.16
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.72
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 C21H21N3
MW 315.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.52

Activity Summary

EC50 7 meas. best 8.77
Ki 7 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.23 9.23 0.6 1
D(2) dopamine receptor
CHEMBL217
 EC50 8.77 8.0975 1.7 4
D(3) dopamine receptor
CHEMBL234
 EC50 8.48 8.48 3.3 1
D(4) dopamine receptor
CHEMBL219
 EC50 8.25 8.135 5.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.55 7.485 28.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.48 7.48 33.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.43 7.43 37.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.68 5.68 2100.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.59 nM 9.23 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(2) dopamine receptor EC50 = 1.7 nM 8.77 Intrinsic activity against dopamine D2(short) receptor assessed as [3H]thymidine... 16563764
D(2) dopamine receptor EC50 = 3.0 nM 8.52 Intrinsic activity against dopamine D2(long) receptor assessed as [3H]thymidine ... 16563764
D(3) dopamine receptor EC50 = 3.3 nM 8.48 Intrinsic activity against dopamine D3 receptor assessed as [3H]thymidine uptake... 16563764
D(4) dopamine receptor EC50 = 5.6 nM 8.25 Intrinsic activity against dopamine D4 receptor assessed as [3H]thymidine uptake... 16563764
D(4) dopamine receptor EC50 = 9.5 nM 8.02 Intrinsic activity against dopamine D4 receptor expressed in CHO cells by GTPgam... 16563764
D(2) dopamine receptor EC50 = 25.0 nM 7.6 Intrinsic activity against dopamine D2(long) receptor expressed in CHO cells by ... 16563764
D(2) dopamine receptor Ki = 28.0 nM 7.55 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(2) dopamine receptor EC50 = 32.0 nM 7.5 Intrinsic activity against dopamine D2(short) receptor expressed in CHO cells by... 16563764
D(3) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
5-hydroxytryptamine receptor 1A Ki = 37.0 nM 7.43 Displacement of [3H]WAY-100635 from 5HT1A receptor in porcine striatal membrane 16563764
D(2) dopamine receptor Ki = 38.0 nM 7.42 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
5-hydroxytryptamine receptor 2A Ki = 2100.0 nM 5.68 Displacement of [3H]WAY100635 from 5HT2 receptor in porcine striatal membrane 16563764
D(1A) dopamine receptor Ki = 3000.0 nM 5.52 Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal memb... 16563764

Literature References

PubMed DOI Target Context # Activities
16563764 10.1016/j.bmcl.2006.02.075 D(2) dopamine receptor 10
16563764 10.1016/j.bmcl.2006.02.075 D(4) dopamine receptor 5
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

Data from ChEMBL 36 via Core Engine