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

CHEMBL313714

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
OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313714
Phase Preclinical
Structure Type MOL
InChI Key HNKDAQNYMJNLCC-SANMLTNESA-N
5
Targets
12
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.61
ALogP
6
HBA
3
HBD
82.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31FN6O
MW 462.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.26

Activity Summary

IC50 8 meas. best 9.05
EC50 3 meas. best 9.1
Ki 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.1 9.0067 0.8 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.05 9.05 0.9 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.05 9.05 0.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.18 7.18 66.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 6.82 6.775 150.0 2
5-hydroxytryptamine receptor 7
CHEMBL3223
 IC50 6.27 6.27 540.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D EC50 = 0.8 nM 9.1 Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-... 10585208
5-hydroxytryptamine receptor 1D IC50 = 0.9 nM 9.05 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9667955
5-hydroxytryptamine receptor 1D IC50 = 0.9 nM 9.05 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1D IC50 = 0.9 nM 9.05 Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor... 10585208
5-hydroxytryptamine receptor 1D Ki = 0.9 nM 9.05 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 14643336
5-hydroxytryptamine receptor 1D EC50 = 1.1 nM 8.96 Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... 9667955
5-hydroxytryptamine receptor 1D EC50 = 1.1 nM 8.96 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 9357514
5-hydroxytryptamine receptor 1A IC50 = 66.0 nM 7.18 Compound was tested for the displacement of [3H]5-HT binding to cloned 5-hydroxy... 10585208
5-hydroxytryptamine receptor 1B IC50 = 150.0 nM 6.82 Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stabl... 10585208
5-hydroxytryptamine receptor 1B IC50 = 185.0 nM 6.73 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... 9357514
5-hydroxytryptamine receptor 7 IC50 = 540.0 nM 6.27 Compound was tested for the displacement of [3H]5-HT binding to cloned rat 5-hyd... 10585208
5-hydroxytryptamine receptor 2A IC50 = 1100.0 nM 5.96 Compound was tested for the displacement of [3H]5-HT binding to cloned human 5-h... 10585208

Literature References

PubMed DOI Target Context # Activities
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1D 3
9667955 10.1021/jm980204e 5-hydroxytryptamine receptor 1D 3
9667955 10.1021/jm980204e Rattus norvegicus 2
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1D 2
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1B 1
10585208 10.1021/jm9910021 Unchecked 1
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 7 1
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 6 1
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 5A 1
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 2A 1
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1F 1
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1E 1
10585208 10.1021/jm9910021 5-hydroxytryptamine receptor 1A 1
14643336 10.1016/j.bmcl.2003.09.025 5-hydroxytryptamine receptor 1D 1
9357514 10.1021/jm9704558 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
9357514 10.1021/jm9704558 Unchecked 1
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1B 1
9667955 10.1021/jm980204e Serotonin 1 receptors; 5-HT1B & 5-HT1D 1

Data from ChEMBL 36 via Core Engine