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Compound Detail

CHEMBL136978

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Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136978
Phase Preclinical
Structure Type MOL
InChI Key FPAYIRCICWYDAX-UHFFFAOYSA-N
6
Targets
10
Activities
4
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
2.55
ALogP
4
HBA
0
HBD
23.8
PSA (Ų)
0.68
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 C17H20N4
MW 280.38
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.40

Activity Summary

Ki 6 meas. best 9.1
IC50 2 meas. best 9.59
EC50 1 meas. best 8.42
Kd 1 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 9.59 9.345 0.3 2
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 9.1 9.1 0.8 1
5-hydroxytryptamine receptor 3A
CHEMBL2411
 Ki 9.1 9.1 0.8 2
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 EC50 8.42 8.42 3.8 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 6.4 6.4 398.1 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.3 6.3 501.0 2
5-hydroxytryptamine receptor 3A
CHEMBL3666
 Kd 6.02 6.02 955.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 0.26 nM 9.59 The compound was tested for binding affinity against 5-hydroxytryptamine 3 recep... 10543880
Serotonin 3 (5-HT3) receptor IC50 = 0.79 nM 9.1 Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor from rat cortica... 10543880
Serotonin 3 (5-HT3) receptor Ki = 0.7943 nM 9.1 The compound was tested for the binding affinity against 5-hydroxytryptamine 3 r... 10543880
5-hydroxytryptamine receptor 3A Ki = 0.8 nM 9.1 Displacement of [3H]zacopride from 5HT3 receptor in rat cortex 19425598
5-hydroxytryptamine receptor 3A Ki = 0.79 nM 9.1 Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate 19831400
Serotonin 3 (5-HT3) receptor EC50 = 3.8 nM 8.42 Effective concentration against 5-Hydroxytryptamine 3 receptor by measuring [14C... 10543880
5-hydroxytryptamine receptor 1B Ki = 398.11 nM 6.4 The compound was tested for the binding affinity against 5-hydroxytryptamine 1B ... 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 2A Ki = 501.0 nM 6.3 Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex 19425598
5-hydroxytryptamine receptor 3A Kd = 954.99 nM 6.02 Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right a... 19831400

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
19425598 10.1021/jm900018b 5-hydroxytryptamine receptor 3A 1
19425598 10.1021/jm900018b 5-hydroxytryptamine receptor 1A 1
19425598 10.1021/jm900018b 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine