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Compound Detail

CHEMBL299691

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O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299691
Phase Preclinical
Structure Type MOL
InChI Key CYDFRMLIERPUGG-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
2.66
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.76
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 C21H28FN3O2
MW 373.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

Ki 9 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.08 9.08 0.8 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 9.04 9.04 0.9 1
D(3) dopamine receptor
CHEMBL3138
 Ki 8.28 8.28 5.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.12 7.805 7.5 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.2 7.185 62.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.85 6.85 140.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.83 nM 9.08 Binding affinity for human Alpha-1D adrenergic receptor 15828846
Alpha-1D adrenergic receptor Ki = 0.91 nM 9.04 Binding affinity to the adrenergic receptor alpha-1D of rat aorta 15055991
D(3) dopamine receptor Ki = 5.2 nM 8.28 Binding affinity for rat Dopamine receptor D3 15828846
5-hydroxytryptamine receptor 1A Ki = 7.5 nM 8.12 Binding affinity for human 5-hydroxytryptamine 1A receptor 15828846
5-hydroxytryptamine receptor 1A Ki = 32.57 nM 7.49 Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H... 15055991
Alpha-1B adrenergic receptor Ki = 62.62 nM 7.2 Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spl... 15055991
Alpha-1B adrenergic receptor Ki = 67.0 nM 7.17 Binding affinity for human Alpha-1B adrenergic receptor 15828846
D(2) dopamine receptor Ki = 140.0 nM 6.85 Binding affinity for human Dopamine receptor D2 15828846
Alpha-1A adrenergic receptor Ki = 630.0 nM 6.2 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