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Compound Detail

CHEMBL2112779

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COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112779
Phase Preclinical
Structure Type MOL
InChI Key ZNFGZJGKELODLV-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.55
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O2
MW 380.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.91

Activity Summary

Ki 10 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 10.7 8.9 0.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.68 9.68 0.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.35 8.35 4.5 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.3 8.3 5.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.36 7.36 43.3 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.17 6.105 668.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.14 6.06 730.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.02 nM 10.7 Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... 11728188
5-hydroxytryptamine receptor 1A Ki = 0.21 nM 9.68 Binding affinity on human cloned 5-hydroxytryptamine 1A receptor transfected in ... 11728188
Alpha-1D adrenergic receptor Ki = 4.49 nM 8.35 Binding affinity towarda alpha-1D adrenergic receptor 11728188
Alpha-1A adrenergic receptor Ki = 4.98 nM 8.3 Binding affinity was determined on human cloned Alpha-1A adrenoceptor 11728188
Alpha-1B adrenergic receptor Ki = 43.3 nM 7.36 Binding affinity was determined on human cloned alpha-1B adrenergic receptor 11728188
5-hydroxytryptamine receptor 1A Ki = 79.6 nM 7.1 Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal mem... 11728188
D(2) dopamine receptor Ki = 668.0 nM 6.17 Binding affinity towards dopamine receptor D2 in rat striatal membranes 11728188
Adrenergic receptor alpha-1 Ki = 730.0 nM 6.14 Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes 11728188
D(2) dopamine receptor Ki = 910.0 nM 6.04 Binding affinity towards dopamine receptor D2 in rat striatal membranes 11728188
Adrenergic receptor alpha-1 Ki = 1050.0 nM 5.98 Binding affinity towards alpha-1 adrenergic receptor in rat cortical membranes 11728188

Literature References

PubMed DOI Target Context # Activities
11728188 10.1021/jm010866v 5-hydroxytryptamine receptor 1A 5
11728188 10.1021/jm010866v Unchecked 3
11728188 10.1021/jm010866v D(2) dopamine receptor 2
11728188 10.1021/jm010866v Adrenergic receptor alpha-1 2
11728188 10.1021/jm010866v No relevant target 2
11728188 10.1021/jm010866v Alpha-1A adrenergic receptor 1
11728188 10.1021/jm010866v Alpha-1B adrenergic receptor 1
11728188 10.1021/jm010866v Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine