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

CHEMBL103479

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
CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103479
Phase Preclinical
Structure Type MOL
InChI Key RUJUSCZEDDAGAW-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.76
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN4O
MW 352.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.25

Activity Summary

Ki 9 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 8.12 8.12 7.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.25 7.25 56.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 6.18 6.18 660.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.14 6.14 730.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.92 5.92 1200.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.72 5.72 1900.0 1
5-hydroxytryptamine receptor 4
CHEMBL1875
 Ki 5.4 5.4 4000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1F Ki = 7.6 nM 8.12 In vitro binding affinity for human 5-hydroxytryptamine 1F receptor 14684321
5-hydroxytryptamine receptor 1F Ki = 7.6 nM 8.12 In vitro binding affinity was determined by radioligand binding assay using cell... 12825944
5-hydroxytryptamine receptor 1A Ki = 56.0 nM 7.25 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 1E Ki = 660.0 nM 6.18 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 1D Ki = 730.0 nM 6.14 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 1B Ki = 1200.0 nM 5.92 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 2C Ki = 1900.0 nM 5.72 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 4 Ki = 4000.0 nM 5.4 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 2A Ki = 4800.0 nM 5.32 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944

Literature References

PubMed DOI Target Context # Activities
14684321 10.1016/j.bmcl.2003.09.091 Unchecked 3
12825944 10.1021/jm030020m Oryctolagus cuniculus 2
14684321 10.1016/j.bmcl.2003.09.091 5-hydroxytryptamine receptor 1F 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1F 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1A 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1B 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1D 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1E 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 2A 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 2B 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 2C 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 4 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 6 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine