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Compound Detail

CHEMBL56118

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N#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56118
Phase Preclinical
Structure Type MOL
InChI Key IKBANCXZZJPIEB-UHFFFAOYSA-N
6
Targets
8
Activities
2
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 -1.62

Activity Summary

Ki 7 meas. best 7.68
EC50 1 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 EC50 8.25 8.25 5.6 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.68 7.68 21.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.35 6.35 450.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.21 6.21 610.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.75 5.75 1800.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.43 5.265 3700.0 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor EC50 = 5.6 nM 8.25 Effective concentration of compound required against human Dopamine D4.2 recepto... 12113813
D(4) dopamine receptor Ki = 21.0 nM 7.68 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813
5-hydroxytryptamine receptor 1A Ki = 450.0 nM 6.35 Ability to displace [3H]8-OH-DPAT radioligand from porcine 5-hydroxytryptamine 1... 12113813
5-hydroxytryptamine receptor 2A Ki = 610.0 nM 6.21 Ability to displace [3H]-Ketanserin radioligand from porcine 5-hydroxytryptamine... 12113813
D(3) dopamine receptor Ki = 1800.0 nM 5.75 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813
D(2) dopamine receptor Ki = 3700.0 nM 5.43 Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine recepto... 12113813
D(1A) dopamine receptor Ki = 4600.0 nM 5.34 Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1 12113813
D(2) dopamine receptor Ki = 8000.0 nM 5.1 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