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Compound Detail

CHEMBL556313

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O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556313
Phase Preclinical
Structure Type MOL
InChI Key NWSVOKGXCYCZTI-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
2.80
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27F2N3O2
MW 391.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.27

Activity Summary

Ki 10 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 9.85 9.85 0.1 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.02 9.02 0.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.23 7.75 5.9 2
D(3) dopamine receptor
CHEMBL3138
 Ki 8.09 8.09 8.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.6 7.405 25.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.92 6.92 120.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.87 6.87 135.1 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.14 nM 9.85 Binding affinity to the adrenergic receptor alpha-1D of rat aorta 15055991
Alpha-1D adrenergic receptor Ki = 0.95 nM 9.02 Binding affinity for human Alpha-1D adrenergic receptor 15828846
Alpha-1B adrenergic receptor Ki = 5.88 nM 8.23 Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl... 15055991
D(3) dopamine receptor Ki = 8.1 nM 8.09 Binding affinity for rat Dopamine receptor D3 15828846
5-hydroxytryptamine receptor 1A Ki = 25.0 nM 7.6 Binding affinity for human 5-hydroxytryptamine 1A receptor 15828846
Alpha-1B adrenergic receptor Ki = 54.0 nM 7.27 Binding affinity for human Alpha-1B adrenergic receptor 15828846
5-hydroxytryptamine receptor 1A Ki = 61.0 nM 7.21 Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H... 15055991
D(2) dopamine receptor Ki = 120.0 nM 6.92 Binding affinity for human Dopamine receptor D2 15828846
Alpha-1A adrenergic receptor Ki = 135.12 nM 6.87 In vitro binding affinity towards alpha-1A adrenergic receptor through displacem... 15055991
Alpha-1A adrenergic receptor Ki = 1000.0 nM 6.0 Binding affinity for human Alpha-1A adrenergic receptor 15828846

Literature References

PubMed DOI Target Context # Activities
15055991 10.1021/jm030944+ Alpha-1A adrenergic receptor 1
15055991 10.1021/jm030944+ Alpha-1B adrenergic receptor 1
15055991 10.1021/jm030944+ Alpha-1D adrenergic receptor 1
15055991 10.1021/jm030944+ 5-hydroxytryptamine receptor 1A 1
15828846 10.1021/jm0491391 Alpha-1D adrenergic receptor 1
15828846 10.1021/jm0491391 Alpha-1B adrenergic receptor 1
15828846 10.1021/jm0491391 Alpha-1A adrenergic receptor 1
15828846 10.1021/jm0491391 5-hydroxytryptamine receptor 1A 1
15828846 10.1021/jm0491391 D(2) dopamine receptor 1
15828846 10.1021/jm0491391 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine