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Compound Detail

CHEMBL136108

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OCCN1CCN(c2nc3cccc(F)c3n3cccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136108
Phase Preclinical
Structure Type MOL
InChI Key IPIHDDGZNDWYGD-UHFFFAOYSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
1.74
ALogP
5
HBA
1
HBD
44.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19FN4O
MW 314.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.66

Activity Summary

Ki 5 meas. best 8.1
EC50 1 meas. best 7.27
IC50 1 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 8.1 8.1 7.9 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 8.09 8.09 8.2 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 EC50 7.27 7.27 54.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.3 6.3 501.2 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.3 6.3 501.2 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 5.8 5.8 1584.9 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 7.943 nM 8.1 The compound was tested for the binding affinity against 5-hydroxytryptamine 3 r... 10543880
Serotonin 3 (5-HT3) receptor IC50 = 8.2 nM 8.09 Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica... 10543880
Serotonin 3 (5-HT3) receptor EC50 = 54.0 nM 7.27 Effective concentration against 5-Hydroxytryptamine 3 receptor by measuring [14C... 10543880
5-hydroxytryptamine receptor 1A Ki = 501.19 nM 6.3 The compound was tested for the binding affinity against 5-hydroxytryptamine 1A ... 10543880
5-hydroxytryptamine receptor 2A Ki = 501.19 nM 6.3 The compound was tested for the binding affinity against 5-hydroxytryptamine 2A ... 10543880
5-hydroxytryptamine receptor 1B Ki = 1584.89 nM 5.8 The compound was tested for the binding affinity against 5-hydroxytryptamine 1B ... 10543880
5-hydroxytryptamine receptor 2C Ki = 1995.26 nM 5.7 The compound was tested for the binding affinity against 5-hydroxytryptamine 2C ... 10543880

Literature References

PubMed DOI Target Context # Activities
10543880 10.1021/jm990151g Serotonin 3 (5-HT3) receptor 3
10543880 10.1021/jm990151g NG108-15 1
10543880 10.1021/jm990151g 5-hydroxytryptamine receptor 1A 1
10543880 10.1021/jm990151g 5-hydroxytryptamine receptor 1B 1
10543880 10.1021/jm990151g 5-hydroxytryptamine receptor 2A 1
10543880 10.1021/jm990151g 5-hydroxytryptamine receptor 2C 1
10543880 10.1021/jm990151g 5-hydroxytryptamine receptor 4 1
10543880 10.1021/jm990151g Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine