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Compound Detail

CHEMBL53573

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c1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53573
Phase Preclinical
Structure Type MOL
InChI Key QMPYBDXJTRQRLN-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.20
ALogP
5
HBA
0
HBD
36.7
PSA (Ų)
0.57
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 C21H21N5
MW 343.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

IC50 7 meas. best 8.64
EC50 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 8.64 8.64 2.3 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 EC50 7.5 7.5 32.0 1
NG108-15
CHEMBL613828
 EC50 7.5 7.5 32.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 5.76 5.76 1737.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 5.53 5.53 2951.2 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 4.88 4.88 13182.6 1
5-hydroxytryptamine receptor 2A
CHEMBL3446
 IC50 4.82 4.82 15135.6 1
5-hydroxytryptamine receptor 1D
CHEMBL4105
 IC50 4.53 4.53 29512.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 2.3 nM 8.64 Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica... 10543880
Serotonin 3 (5-HT3) receptor EC50 = 32.0 nM 7.5 Effective concentration against 5-Hydroxytryptamine 3 receptor by measuring [14C... 10543880
NG108-15 EC50 = 32.0 nM 7.5 In Vitro 5-HT3 agonist activity on the [14C]guanidinium accumulation in NG 108-1... 9191957
5-hydroxytryptamine receptor 2C IC50 = 1737.8 nM 5.76 Binding affinity against 5-Hydroxytryptamine 2C Receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1A IC50 = 2951.21 nM 5.53 Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1B IC50 = 13182.57 nM 4.88 Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 2A IC50 = 15135.61 nM 4.82 Binding affinity against 5-hydroxytryptamine 2A receptor was measured using [3H]... 9191957
5-hydroxytryptamine receptor 1D IC50 = 29512.09 nM 4.53 Binding affinity against 5-hydroxytryptamine 1D receptor was measured using [3H]... 9191957

Literature References

PubMed DOI Target Context # Activities
10543880 10.1021/jm990151g Serotonin 3 (5-HT3) receptor 2
9191957 10.1021/jm960501o Rattus norvegicus 2
10543880 10.1021/jm990151g NG108-15 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1A 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1B 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 1D 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 2A 1
9191957 10.1021/jm960501o 5-hydroxytryptamine receptor 2C 1
9191957 10.1021/jm960501o Serotonin 3 (5-HT3) receptor 1
9191957 10.1021/jm960501o NG108-15 1

Data from ChEMBL 36 via Core Engine