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Compound Detail

CHEMBL71838

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CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(OC)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71838
Phase Preclinical
Structure Type MOL
InChI Key UDLSEQDYARNKTL-QHCPKHFHSA-N

Known Names

PNU-109291
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
15
Publications
1
Known Names

Molecular Properties

409.5
MW (Da)
2.88
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O3
MW 409.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

Ki 12 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.05 9.05 0.9 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.78 6.78 168.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.62 6.62 241.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.96 5.96 1092.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.43 5.43 3704.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.24 5.24 5775.0 1
5-hydroxytryptamine receptor 1B
CHEMBL2304408
 Ki 5.24 5.24 5775.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 0.9 nM 9.05 The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D ... 9632349
5-hydroxytryptamine receptor 1D Ki = 0.9 nM 9.05 Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... 18507369
5-hydroxytryptamine receptor 1D Ki = 0.9 nM 9.05 Displacement of [3H]serotonin from recombinant human 5-HT1D receptor expressed i... 33310287
5-hydroxytryptamine receptor 2A Ki = 168.0 nM 6.78 The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 2A ... 9632349
5-hydroxytryptamine receptor 2A Ki = 168.0 nM 6.78 Displacement of ketanserin from human 5-HT2A receptor expressed in CHO cell memb... 33310287
D(2) dopamine receptor Ki = 241.0 nM 6.62 The compound was tested for CNS binding affinity towards Dopamine receptor D2 fr... 9632349
D(2) dopamine receptor Ki = 241.0 nM 6.62 Displacement of PNU-86170 from human dopamine D2 receptor expressed in CHO cell ... 33310287
5-hydroxytryptamine receptor 1A Ki = 1092.0 nM 5.96 The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1A ... 9632349
5-hydroxytryptamine receptor 1A Ki = 1092.0 nM 5.96 Displacement of 8-OH-DPAT from human 5-HT1A receptor expressed in CHO cell membr... 33310287
D(4) dopamine receptor Ki = 3704.0 nM 5.43 Displacement of spiperone from human dopamine D4 receptor expressed in CHO cell ... 33310287
5-hydroxytryptamine receptor 1B Ki = 5775.0 nM 5.24 The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1B ... 9632349
5-hydroxytryptamine receptor 1B Ki = 5775.0 nM 5.24 Displacement of [3H]serotonin from recombinant human 5-HT1B receptor expressed i... 33310287

Literature References

PubMed DOI Target Context # Activities
9632349 10.1021/jm980137o Cavia porcellus 6
9632349 10.1021/jm980137o 5-hydroxytryptamine receptor 1D 1
9632349 10.1021/jm980137o 5-hydroxytryptamine receptor 1B 1
9632349 10.1021/jm980137o 5-hydroxytryptamine receptor 1A 1
9632349 10.1021/jm980137o 5-hydroxytryptamine receptor 2A 1
9632349 10.1021/jm980137o D(2) dopamine receptor 1
9632349 10.1021/jm980137o D(4) dopamine receptor 1
18507369 10.1021/jm7011722 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1D 1
33310287 10.1016/j.ejmech.2020.113073 5-hydroxytryptamine receptor 1A 1
33310287 10.1016/j.ejmech.2020.113073 5-hydroxytryptamine receptor 2A 1
33310287 10.1016/j.ejmech.2020.113073 D(2) dopamine receptor 1
33310287 10.1016/j.ejmech.2020.113073 D(4) dopamine receptor 1
33310287 10.1016/j.ejmech.2020.113073 5-hydroxytryptamine receptor 1B 1
33310287 10.1016/j.ejmech.2020.113073 5-hydroxytryptamine receptor 1D 1

Data from ChEMBL 36 via Core Engine