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Compound Detail

CHEMBL278509

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c1ccc2cc(N3CCNCC3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278509
Phase Preclinical
Structure Type MOL
InChI Key LWLBVIFUVSUSAY-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

212.3
MW (Da)
2.25
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.78
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 C14H16N2
MW 212.30
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.93

Activity Summary

Ki 9 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 7.5 7.5 32.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.16 7.16 70.0 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 6.58 6.58 265.0 1
Unchecked
CHEMBL612545
 Ki 6.58 6.58 265.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.26 6.26 550.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.68 5.68 2100.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.54 5.5233 2884.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 32.0 nM 7.5 Compound was tested for the inhibition of [3H]GR-65630 binding to 5-hydroxytrypt... 8831767
Serotonin 2 (5-HT2) receptor Ki = 70.0 nM 7.16 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor of rat cortic... 3783595
Serotonin 1 (5-HT1) receptor Ki = 265.0 nM 6.58 Binding affinity towards 5-hydroxytryptamine 1 receptor was determined 3543362
Unchecked Ki = 265.0 nM 6.58 Displacement of [3H]5-HT from 5-hydroxytryptamine 1 receptor of rat cortical mem... 3783595
Sigma non-opioid intracellular receptor 1 Ki = 550.0 nM 6.26 Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]... 1662725
5-hydroxytryptamine receptor 5A Ki = 2100.0 nM 5.68 Binding affinity for rodent 5-hydroxytryptamine 5A receptor 12825922
5-hydroxytryptamine receptor 1A Ki = 2900.0 nM 5.54 Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat br... 3172131
5-hydroxytryptamine receptor 1A Ki = 2884.03 nM 5.54 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 1A Ki = 3235.94 nM 5.49 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799

Literature References

PubMed DOI Target Context # Activities
3783595 10.1021/jm00161a038 Rattus norvegicus 24
3172131 10.1021/jm00118a018 5-hydroxytryptamine receptor 1A 2
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 2
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 5A 1
3543362 10.1021/jm00384a001 Serotonin 1 (5-HT1) receptor 1
1662725 10.1021/jm00116a003 Sigma non-opioid intracellular receptor 1 1
8831767 10.1021/jm9603936 Serotonin 3 (5-HT3) receptor 1
8831767 10.1021/jm9603936 Rattus norvegicus 1
8831767 10.1021/jm9603936 Oryctolagus cuniculus 1
3783595 10.1021/jm00161a038 Unchecked 1
3783595 10.1021/jm00161a038 Serotonin 2 (5-HT2) receptor 1

Data from ChEMBL 36 via Core Engine