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Compound Detail

CHEMBL331304

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Fc1cccc2nc(N3CCNCC3)c3cccn3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331304
Phase Preclinical
Structure Type MOL
InChI Key WTIHQLOVALBPDM-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
2.04
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 C15H15FN4
MW 270.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.53

Activity Summary

IC50 6 meas. best 8.41
EC50 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 8.41 8.41 3.9 1
NG108-15
CHEMBL613828
 EC50 7.01 7.01 98.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 6.97 6.97 106.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 6.57 6.57 268.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 6.12 6.12 761.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 IC50 6.11 6.11 784.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.95 5.95 1129.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 3.9 nM 8.41 Inhibition of [3H]BRL-43694 binding to 5-hydroxytryptamine 3 receptor of rat cor... 9357534
NG108-15 EC50 = 98.0 nM 7.01 Effective concentration for uptake of [14C]guanidinium on NG108-15 cells 9357534
5-hydroxytryptamine receptor 1B IC50 = 106.0 nM 6.97 Inhibition of radiolabeled [3H]-5-HT ligand binding to 5-hydroxytryptamine 1B re... 9357534
5-hydroxytryptamine receptor 1A IC50 = 268.0 nM 6.57 Inhibition of radiolabeled [3H]-8-OH-DPAT ligand binding to 5-hydroxytryptamine ... 9357534
5-hydroxytryptamine receptor 2A IC50 = 761.0 nM 6.12 Inhibition of radiolabeled [3H]-Ketanserin ligand binding to 5-hydroxytryptamine... 9357534
5-hydroxytryptamine receptor 2C IC50 = 784.0 nM 6.11 Inhibition of radiolabeled [3H]mesulergine ligand binding to 5-hydroxytryptamine... 9357534
Rattus norvegicus IC50 = 1129.0 nM 5.95 Inhibitory activity for 5-HT uptake was determined using [3H]- Citalopram 9357534

Literature References

PubMed DOI Target Context # Activities
9357534 10.1021/jm970376w Serotonin 3 (5-HT3) receptor 3
9357534 10.1021/jm970376w NG108-15 2
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 1A 1
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 1B 1
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 2A 1
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 2C 1
9357534 10.1021/jm970376w 5-hydroxytryptamine receptor 4 1
9357534 10.1021/jm970376w Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine