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Compound Detail

CHEMBL101690

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CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101690
Phase Preclinical
Structure Type MOL
InChI Key MDMJLMDBRQXOOI-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.37
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.74
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 C21H22FN3O
MW 351.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.39

Activity Summary

Ki 15 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1F
CHEMBL1805
 Ki 8.8 8.728 1.6 5
Unchecked
CHEMBL612545
 Ki 8.8 8.8 1.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.66 7.66 22.0 3
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.08 6.7733 83.0 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.86 6.5333 137.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1F Ki = 1.6 nM 8.8 In vitro binding affinity for human 5-hydroxytryptamine 1F receptor 14684321
Unchecked Ki = 1.6 nM 8.8 Displacement of [3H]5-hydroxytryptamine from rhesus monkey cloned 5HT1F receptor... 18507369
5-hydroxytryptamine receptor 1F Ki = 1.6 nM 8.8 Binding affinity at human 5HT1F receptor 18507369
5-hydroxytryptamine receptor 1F Ki = 2.1 nM 8.68 In vitro binding affinity was determined by radioligand binding assay using cell... 12825944
5-hydroxytryptamine receptor 1F Ki = 2.1 nM 8.68 In vitro binding affinity for human 5-hydroxytryptamine 1F receptor 15546719
5-hydroxytryptamine receptor 1F Ki = 2.1 nM 8.68 Binding affinity to human 5HT1F receptor by radioligand binding assay 26271587
5-hydroxytryptamine receptor 1A Ki = 22.0 nM 7.66 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 1A Ki = 22.0 nM 7.66 In vitro binding affinity for human 5-hydroxytryptamine 1A receptor 15546719
5-hydroxytryptamine receptor 1A Ki = 22.1 nM 7.66 Binding affinity to 5HT1A receptor (unknown origin) 26271587
5-hydroxytryptamine receptor 1B Ki = 83.0 nM 7.08 Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor express... 18507369
5-hydroxytryptamine receptor 1D Ki = 137.0 nM 6.86 Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... 18507369
5-hydroxytryptamine receptor 1B Ki = 240.0 nM 6.62 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 1B Ki = 240.0 nM 6.62 In vitro binding affinity for human 5-hydroxytryptamine 1B receptor 15546719
5-hydroxytryptamine receptor 1D Ki = 430.0 nM 6.37 In vitro binding affinity by radioligand binding assay using cell line expressin... 12825944
5-hydroxytryptamine receptor 1D Ki = 430.0 nM 6.37 In vitro binding affinity for human 5-hydroxytryptamine 1D receptor 15546719

Literature References

PubMed DOI Target Context # Activities
14684321 10.1016/j.bmcl.2003.09.091 Unchecked 3
18507369 10.1021/jm7011722 Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1A 1
14684321 10.1016/j.bmcl.2003.09.091 5-hydroxytryptamine receptor 1F 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1F 1
26271587 10.1016/j.bmcl.2015.07.042 5-HT1B/5-HT1F 1
26271587 10.1016/j.bmcl.2015.07.042 5-HT1A/5-HT1F 1
- 10.6019/EOS300108 HepG2 1
26271587 10.1016/j.bmcl.2015.07.042 5-hydroxytryptamine receptor 1F 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1F 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1B 1
12825944 10.1021/jm030020m 5-hydroxytryptamine receptor 1B 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1D 1
15546719 10.1016/j.bmcl.2004.09.079 5-hydroxytryptamine receptor 1D 1
15546719 10.1016/j.bmcl.2004.09.079 5-hydroxytryptamine receptor 1B 1
15546719 10.1016/j.bmcl.2004.09.079 5-hydroxytryptamine receptor 1A 1
15546719 10.1016/j.bmcl.2004.09.079 5-hydroxytryptamine receptor 1F 1
11814811 10.1016/s0960-894x(01)00771-5 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine