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Compound Detail

CHEMBL58377

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COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58377
Phase Preclinical
Structure Type MOL
InChI Key GTATVXRFYOQYFS-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.39
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.86
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 C20H24FN3O2
MW 357.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.82

Activity Summary

Ki 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.0 9.0 1.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.0 9.0 1.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 8.37 8.3175 4.3 4
D(2) dopamine receptor
CHEMBL217
 Ki 8.3 8.3 5.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.05 8.05 9.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.16 6.16 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.0 nM 9.0 Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-... 9022796
5-hydroxytryptamine receptor 1A Ki = 1.0 nM 9.0 pKi value against rat 5-hydroxytryptamine 1A receptor. 9022796
5-hydroxytryptamine receptor 1A Ki = 1.0 nM 9.0 Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-D... 11527728
D(2) dopamine receptor Ki = 4.3 nM 8.37 Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum 2902226
D(2) dopamine receptor Ki = 5.0 nM 8.3 In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in... 9022796
D(2) dopamine receptor Ki = 5.012 nM 8.3 pKi value against rat Dopamine receptor D2. 9022796
D(2) dopamine receptor Ki = 5.0 nM 8.3 Binding affinity for dopamine receptor D2 determined using [3H]spiperone 11527728
D(2) dopamine receptor Ki = 5.0 nM 8.3 Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 wa... 2889830
Adrenergic receptor alpha-1 Ki = 9.0 nM 8.05 Potency to displace [3H]- WB-4101 from alpha-1 adrenergic receptor in rat striat... 2902226
Adrenergic receptor alpha-1 Ki = 9.0 nM 8.05 Ability to inhibit [3H]WB-4101 binding to alpha-1 adrenergic receptor was determ... 2889830
Serotonin 2 (5-HT2) receptor Ki = 700.0 nM 6.16 Potency to displace [3H]- Spiperone from 5-hydroxytryptamine 2 receptor in rat s... 2902226
Serotonin 2 (5-HT2) receptor Ki = 700.0 nM 6.16 Ability to inhibit [3H]spiperone binding to 5-hydroxytryptamine 2 receptor deter... 2889830

Literature References

PubMed DOI Target Context # Activities
2889830 10.1021/jm00394a028 Rattus norvegicus 3
2902226 10.1021/jm00118a011 Rattus norvegicus 3
9022796 10.1021/jm960496o D(2) dopamine receptor 2
2889830 10.1021/jm00394a028 Mus musculus 2
2889830 10.1021/jm00394a028 D(2) dopamine receptor 2
9022796 10.1021/jm960496o 5-hydroxytryptamine receptor 1A 2
2902226 10.1021/jm00118a011 Mus musculus 1
2902226 10.1021/jm00118a011 Dopamine receptor 1
2902226 10.1021/jm00118a011 D(2) dopamine receptor 1
9022796 10.1021/jm960496o No relevant target 1
11527728 10.1016/s0960-894x(01)00425-5 D(2) dopamine receptor 1
11527728 10.1016/s0960-894x(01)00425-5 5-hydroxytryptamine receptor 1A 1
2902226 10.1021/jm00118a011 Serotonin 2 (5-HT2) receptor 1
2889830 10.1021/jm00394a028 Adrenergic receptor alpha-1 1
2889830 10.1021/jm00394a028 Serotonin 2 (5-HT2) receptor 1
2902226 10.1021/jm00118a011 Adrenergic receptor alpha-1 1
2902226 10.1021/jm00118a011 Unchecked 1

Data from ChEMBL 36 via Core Engine