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Compound Detail

CHEMBL420874

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c1ccc(CO[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420874
Phase Preclinical
Structure Type MOL
InChI Key ZIFAINJUDMIJOM-OAQYLSRUSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.58
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O
MW 387.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 8.2
EC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 8.2 8.0133 6.3 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 7.82 7.7067 15.0 3
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 6.84 6.7433 145.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 6.3 nM 8.2 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1D IC50 = 6.3 nM 8.2 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D EC50 = 15.0 nM 7.82 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 9357514
5-hydroxytryptamine receptor 1D EC50 = 15.0 nM 7.82 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
5-hydroxytryptamine receptor 1D IC50 = 23.0 nM 7.64 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1D EC50 = 33.0 nM 7.48 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 9357514
5-hydroxytryptamine receptor 1B IC50 = 146.0 nM 6.84 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... 9357514
5-hydroxytryptamine receptor 1B IC50 = 145.0 nM 6.84 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... 10052975
5-hydroxytryptamine receptor 1B IC50 = 280.0 nM 6.55 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... 9357514

Literature References

PubMed DOI Target Context # Activities
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1D 4
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1B 2
9357514 10.1021/jm9704558 Unchecked 2
9357514 10.1021/jm9704558 Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1D 2
10052975 10.1021/jm9805687 Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine