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Compound Detail

CHEMBL57176

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

Basic Information

ChEMBL ID CHEMBL57176
Phase Preclinical
Structure Type MOL
InChI Key VOPNYIHLMCVSPL-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
2.32
ALogP
2
HBA
1
HBD
22.3
PSA (Ų)
0.86
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 C17H19N3
MW 265.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.49

Activity Summary

Ki 7 meas. best 8.23
EC50 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 EC50 8.72 8.72 1.9 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.23 8.23 5.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.57 6.57 270.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.42 6.42 380.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.24 6.175 580.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.07 6.07 850.0 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor EC50 = 1.9 nM 8.72 Effective concentration of compound required against human Dopamine D4.2 recepto... 12113813
D(4) dopamine receptor Ki = 5.9 nM 8.23 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813
5-hydroxytryptamine receptor 1A Ki = 270.0 nM 6.57 Ability to displace [3H]8-OH-DPAT radioligand from porcine 5-hydroxytryptamine 1... 12113813
5-hydroxytryptamine receptor 2A Ki = 380.0 nM 6.42 Ability to displace [3H]-Ketanserin radioligand from porcine 5-hydroxytryptamine... 12113813
D(2) dopamine receptor Ki = 580.0 nM 6.24 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813
D(2) dopamine receptor Ki = 770.0 nM 6.11 Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine recepto... 12113813
D(3) dopamine receptor Ki = 850.0 nM 6.07 Ability to displace [3H]spiperone radioligand from cloned human Dopamine recepto... 12113813
D(1A) dopamine receptor Ki = 2000.0 nM 5.7 Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1 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