Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL378680

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378680
Phase Preclinical
Structure Type MOL
InChI Key CVPLGARGNFQLNC-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
3.96
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.71
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 C18H18Cl2N4
MW 361.28
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.67

Activity Summary

Ki 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.0 8.925 1.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.21 7.21 61.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.92 5.92 1200.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.77 5.77 1700.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.64 5.64 2300.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.64 5.64 2300.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.57 5.535 2700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.99 nM 9.0 Agonist activity at dopamine D4 receptor (unknown origin) 31404862
D(4) dopamine receptor Ki = 1.4 nM 8.85 Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell memb... 16789750
Adrenergic receptor alpha-1 Ki = 61.0 nM 7.21 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
D(3) dopamine receptor Ki = 1700.0 nM 5.77 Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membra... 16789750
5-hydroxytryptamine receptor 1A Ki = 2300.0 nM 5.64 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane 16789750
D(1A) dopamine receptor Ki = 2300.0 nM 5.64 Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal memb... 16789750
D(2) dopamine receptor Ki = 2700.0 nM 5.57 Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell... 16789750
D(2) dopamine receptor Ki = 3200.0 nM 5.5 Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell ... 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
31404862 10.1016/j.ejmech.2019.111569 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine