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Compound Detail

CHEMBL212370

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Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212370
Phase Preclinical
Structure Type MOL
InChI Key NSWRCNIUQFRZFO-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
3.31
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.74
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 C18H19ClN4
MW 326.83
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.66

Activity Summary

Ki 9 meas. best 8.15
EC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 EC50 8.74 8.665 1.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.15 8.15 7.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.22 7.22 60.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.92 5.92 1200.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.77 5.77 1700.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.17 5.17 6700.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.06 5.06 8800.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.82 4.81 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor EC50 = 1.8 nM 8.74 Activity at human D4.2 receptor assessed as [3H]thymidine incorporation in CHO 1... 16789750
D(4) dopamine receptor EC50 = 2.6 nM 8.59 Activity at human D4.4 receptor expressed in CHOK1 cells assessed as stimulation... 16789750
D(4) dopamine receptor Ki = 7.0 nM 8.15 Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... 16789750
D(4) dopamine receptor Ki = 7.0 nM 8.15 Agonist activity at dopamine D4 receptor (unknown origin) 31404862
Adrenergic receptor alpha-1 Ki = 60.0 nM 7.22 Displacement of [3H]prazosin from porcine Adrenergic alpha-1 receptor in porcine... 16789750
5-hydroxytryptamine receptor 2A Ki = 1200.0 nM 5.92 Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane 16789750
5-hydroxytryptamine receptor 1A Ki = 1700.0 nM 5.77 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane 16789750
D(1A) dopamine receptor Ki = 6700.0 nM 5.17 Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal memb... 16789750
D(3) dopamine receptor Ki = 8800.0 nM 5.06 Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membra... 16789750
D(2) dopamine receptor Ki = 15000.0 nM 4.82 Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell ... 16789750
D(2) dopamine receptor Ki = 16000.0 nM 4.8 Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell... 16789750

Literature References

PubMed DOI Target Context # Activities
16789750 10.1021/jm060166w D(4) dopamine receptor 5
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
31404862 10.1016/j.ejmech.2019.111569 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine