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

CHEMBL2113718

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
N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113718
Phase Preclinical
Structure Type MOL
InChI Key APOXKSCRLNZDPC-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
2.21
ALogP
3
HBA
1
HBD
46.1
PSA (Ų)
0.93
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 C16H18N4
MW 266.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.29

Activity Summary

Ki 7 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.29 6.29 510.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.14 6.14 720.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.07 6.07 850.0 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.92 5.92 1200.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.62 5.545 2400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 18.0 nM 7.75 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813
5-hydroxytryptamine receptor 1A Ki = 510.0 nM 6.29 Ability to displace [3H]8-OH-DPAT radioligand from porcine 5-hydroxytryptamine 1... 12113813
D(3) dopamine receptor Ki = 720.0 nM 6.14 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813
5-hydroxytryptamine receptor 2A Ki = 850.0 nM 6.07 Ability to displace [3H]-Ketanserin radioligand from porcine 5-hydroxytryptamine... 12113813
D(1A) dopamine receptor Ki = 1200.0 nM 5.92 Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1 12113813
D(2) dopamine receptor Ki = 2400.0 nM 5.62 Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine recepto... 12113813
D(2) dopamine receptor Ki = 3400.0 nM 5.47 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813

Literature References

PubMed DOI Target Context # Activities
12113813 10.1016/s0960-894x(02)00316-5 D(4) dopamine receptor 3
12113813 10.1016/s0960-894x(02)00316-5 D(2) dopamine receptor 2
12113813 10.1016/s0960-894x(02)00316-5 D(1A) dopamine receptor 1
12113813 10.1016/s0960-894x(02)00316-5 D(3) dopamine receptor 1
12113813 10.1016/s0960-894x(02)00316-5 5-hydroxytryptamine receptor 1A 1
12113813 10.1016/s0960-894x(02)00316-5 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine