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Compound Detail

CHEMBL342690

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Cc1cccc2nc(N3CCNCC3)c3cccn3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342690
Phase Preclinical
Structure Type MOL
InChI Key JLZQRIMIKJGBDI-UHFFFAOYSA-N
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
2.21
ALogP
4
HBA
1
HBD
32.6
PSA (Ų)
0.73
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 C16H18N4
MW 266.35
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.25

Activity Summary

Ki 4 meas. best 9.0
EC50 1 meas. best 8.02
IC50 1 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 9.0 9.0 1.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 8.95 8.95 1.1 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 EC50 8.02 8.02 9.5 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 6.6 6.6 251.2 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 1.0 nM 9.0 The compound was tested for the binding affinity against 5-hydroxytryptamine 3 r... 10543880
Serotonin 3 (5-HT3) receptor IC50 = 1.13 nM 8.95 Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica... 10543880
Serotonin 3 (5-HT3) receptor EC50 = 9.5 nM 8.02 Effective concentration against 5-Hydroxytryptamine 3 receptor by measuring [14C... 10543880
5-hydroxytryptamine receptor 1B Ki = 251.19 nM 6.6 The compound was tested for the binding affinity against 5-hydroxytryptamine 1B ... 10543880
5-hydroxytryptamine receptor 2A Ki = 1000.0 nM 6.0 The compound was tested for the binding affinity against 5-hydroxytryptamine 2A ... 10543880
5-hydroxytryptamine receptor 2C Ki = 1000.0 nM 6.0 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

Data from ChEMBL 36 via Core Engine