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Compound Detail

CHEMBL423899

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CN1CCN(c2nc3ncccc3n3cccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423899
Phase Preclinical
Structure Type MOL
InChI Key OSYVRULBWYCRFQ-UHFFFAOYSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
1.63
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5
MW 267.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.46

Activity Summary

Ki 5 meas. best 8.62
EC50 2 meas. best 8.77
IC50 1 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 EC50 8.77 8.77 1.7 1
5-hydroxytryptamine receptor 3A
CHEMBL2411
 Ki 8.62 8.62 2.4 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 8.6 8.6 2.5 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 8.03 8.03 9.3 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.6 7.6 25.1 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 7.6 7.6 25.1 1
5-hydroxytryptamine receptor 3A
CHEMBL3666
 EC50 6.47 6.47 340.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.1 6.1 794.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor EC50 = 1.7 nM 8.77 Effective concentration against 5-Hydroxytryptamine 3 receptor by measuring [14C... 10543880
5-hydroxytryptamine receptor 3A Ki = 2.4 nM 8.62 Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate 19831400
Serotonin 3 (5-HT3) receptor Ki = 2.512 nM 8.6 The compound was tested for the binding affinity against 5-hydroxytryptamine 3 r... 10543880
Serotonin 3 (5-HT3) receptor IC50 = 9.3 nM 8.03 The compound was tested for binding affinity against 5-hydroxytryptamine 3 recep... 10543880
5-hydroxytryptamine receptor 1A Ki = 25.12 nM 7.6 The compound was tested for the binding affinity against 5-hydroxytryptamine 1A ... 10543880
5-hydroxytryptamine receptor 1B Ki = 25.12 nM 7.6 The compound was tested for the binding affinity against 5-hydroxytryptamine 1B ... 10543880
5-hydroxytryptamine receptor 3A EC50 = 340.0 nM 6.47 Intrinsic activity at 5HT3 receptor in voltage-stimulated guinea pig left atrium... 19831400
5-hydroxytryptamine receptor 2C Ki = 794.33 nM 6.1 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 4
19831400 10.1021/jm901126m 5-hydroxytryptamine receptor 3A 2
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