Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL287987

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(c2nc3ccccc3c3c2CC2CCC3C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287987
Phase Preclinical
Structure Type MOL
InChI Key SRTWNZVLIRBNGI-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.43
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.80
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 C20H25N3
MW 307.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

Ki 9 meas. best 9.08
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 9.08 8.4133 0.8 3
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 9.08 9.08 0.8 1
NG108-15
CHEMBL613828
 IC50 8.1 8.1 8.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 5.64 5.64 2300.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.55 5.55 2800.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.43 5.43 3700.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 4.62 4.62 24000.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor Ki = 0.8318 nM 9.08 Binding affinity at 5-hydroxytryptamine 3 receptor in rat cortical membrane by [... 9513601
Serotonin 3 (5-HT3) receptor Ki = 0.83 nM 9.08 Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat c... 10229626
Serotonin 3 (5-HT3) receptor Ki = 0.83 nM 9.08 Binding affinity towards 5-hydroxytryptamine 3 receptor 12217367
NG108-15 IC50 = 8.0 nM 8.1 Quantitative effect on the [14C]guanidinium accumulation in NG 108-15 cells (mou... 10229626
Serotonin 3 (5-HT3) receptor Ki = 83.0 nM 7.08 Ability to displace [3H]granisetron specifically bound to 5-hydroxytryptamine 3 ... 9513601
5-hydroxytryptamine receptor 1B Ki = 2300.0 nM 5.64 Ability to displace [3H]5-HT bound to 5-hydroxytryptamine 1B receptor in rat str... 9513601
5-hydroxytryptamine receptor 2C Ki = 2800.0 nM 5.55 Ability to displace [3H]mesulergine bound to 5-hydroxytryptamine 2C receptor in ... 9513601
5-hydroxytryptamine receptor 2A Ki = 3700.0 nM 5.43 Ability to displace [3H]ketanserin bound to 5-hydroxytryptamine 2A receptor in r... 9513601
5-hydroxytryptamine receptor 1A Ki = 24000.0 nM 4.62 Ability to displace [3H]- -OH-DPAT bound to 5-hydroxytryptamine 1A receptor in r... 9513601
Sodium-dependent serotonin transporter Ki = 24000.0 nM 4.62 Ability to displace [3H]paroxetine bound to Serotonin transporter receptor in ra... 9513601

Literature References

PubMed DOI Target Context # Activities
9513601 10.1021/jm970645i Unchecked 5
12217367 10.1016/s0960-894x(02)00514-0 Serotonin 3 (5-HT3) receptor 3
9513601 10.1021/jm970645i Serotonin 3 (5-HT3) receptor 2
10229626 10.1021/jm981112s Serotonin 3 (5-HT3) receptor 2
9513601 10.1021/jm970645i 5-hydroxytryptamine receptor 1A 1
9513601 10.1021/jm970645i 5-hydroxytryptamine receptor 1B 1
9513601 10.1021/jm970645i 5-hydroxytryptamine receptor 2A 1
9513601 10.1021/jm970645i 5-hydroxytryptamine receptor 2C 1
9513601 10.1021/jm970645i Sodium-dependent serotonin transporter 1
10229626 10.1021/jm981112s NG108-15 1

Data from ChEMBL 36 via Core Engine