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Compound Detail

CHEMBL209034

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Clc1ccc2nc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209034
Phase Preclinical
Structure Type MOL
InChI Key YJBGSZUYOGPUMC-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

396.7
MW (Da)
4.01
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16Cl3N5
MW 396.71
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.31

Activity Summary

Ki 8 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.89 8.89 1.3 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 6.72 6.72 190.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.44 6.44 360.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.17 6.065 670.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.92 5.92 1200.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.82 5.82 1500.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.3 nM 8.89 Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... 16789750
Adrenergic receptor alpha-1 Ki = 190.0 nM 6.72 Displacement of [3H]prazosin from porcine Adrenergic alpha-1 receptor in porcine... 16789750
5-hydroxytryptamine receptor 1A Ki = 360.0 nM 6.44 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane 16789750
D(2) dopamine receptor Ki = 670.0 nM 6.17 Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell... 16789750
D(2) dopamine receptor Ki = 1100.0 nM 5.96 Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell ... 16789750
5-hydroxytryptamine receptor 2A Ki = 1200.0 nM 5.92 Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane 16789750
D(3) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membra... 16789750
D(1A) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal memb... 16789750

Literature References

PubMed DOI Target Context # Activities
16789750 10.1021/jm060166w D(4) dopamine receptor 4
16789750 10.1021/jm060166w Dopamine receptors; D2 & D4 2
16789750 10.1021/jm060166w D(2) dopamine receptor 2
16789750 10.1021/jm060166w Unchecked 1
16789750 10.1021/jm060166w Dopamine receptors; D3 & D4 1
16789750 10.1021/jm060166w Adrenergic receptor alpha-1 1
16789750 10.1021/jm060166w 5-hydroxytryptamine receptor 2A 1
16789750 10.1021/jm060166w 5-hydroxytryptamine receptor 1A 1
16789750 10.1021/jm060166w D(3) dopamine receptor 1
16789750 10.1021/jm060166w D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine