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Compound Detail

CHEMBL97450

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CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97450
Phase Preclinical
Structure Type MOL
InChI Key YHSMSRREJYOGQJ-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
4.80
ALogP
2
HBA
2
HBD
51.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H30N2O
MW 302.46
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.04

Activity Summary

Ki 6 meas. best 8.92
EC50 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 8.92 8.92 1.2 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 7.89 7.89 13.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 7.17 7.17 68.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.58 6.58 260.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.57 6.57 270.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.5 6.5 315.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B Ki = 1.2 nM 8.92 Binding affinity was measured on 5-hydroxytryptamine 1D receptor beta in CHO cel... 8071931
5-hydroxytryptamine receptor 1B Ki = 13.0 nM 7.89 Binding affinity was measured on 5-hydroxytryptamine 1B receptor in rat striatum... 8071931
5-hydroxytryptamine receptor 1D Ki = 16.0 nM 7.8 Binding affinity was measured on 5-hydroxytryptamine 1D receptor alpha in COS ce... 8071931
5-hydroxytryptamine receptor 1D EC50 = 68.0 nM 7.17 Compound was tested for its ability inhibit forskolin-stimulated activity of ade... -
5-hydroxytryptamine receptor 2A Ki = 260.0 nM 6.58 Binding affinity was measured on 5-hydroxytryptamine 2A receptor in GF6 cells tr... 8071931
5-hydroxytryptamine receptor 2C Ki = 270.0 nM 6.57 Binding affinity was measured on 5-hydroxytryptamine 2C receptor in J1 cells tra... 8071931
5-hydroxytryptamine receptor 1A Ki = 315.0 nM 6.5 Binding affinity was measured on 5-hydroxytryptamine 1A receptor in AK cells tra... 8071931

Literature References

PubMed DOI Target Context # Activities
8071931 10.1021/jm00044a001 5-hydroxytryptamine receptor 1B 2
8071931 10.1021/jm00044a001 5-hydroxytryptamine receptor 1D 2
8071931 10.1021/jm00044a001 5-hydroxytryptamine receptor 1A 1
8071931 10.1021/jm00044a001 5-hydroxytryptamine receptor 2A 1
8071931 10.1021/jm00044a001 5-hydroxytryptamine receptor 2C 1
8071931 10.1021/jm00044a001 Serotonin 3 (5-HT3) receptor 1
- 10.1016/0960-894X(95)00091-7 5-hydroxytryptamine receptor 1D 1

Data from ChEMBL 36 via Core Engine