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Compound Detail

CHEMBL420965

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

Basic Information

ChEMBL ID CHEMBL420965
Phase Preclinical
Structure Type MOL
InChI Key JCFDYNJSFCXYRT-FQEVSTJZSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.40
ALogP
5
HBA
2
HBD
61.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N6
MW 400.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 11 meas. best 9.3
EC50 4 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.3 9.268 0.5 5
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.1 9.0825 0.8 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 8.27 8.27 5.4 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.43 7.355 37.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 0.5 nM 9.3 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1D IC50 = 0.5 nM 9.3 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D IC50 = 0.5 nM 9.3 Affinity of compound towards 5-hydroxytryptamine 1D receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 1D IC50 = 0.6 nM 9.22 Displacement of [3H]5-HT binding from human 5-hydroxytryptamine 1D receptor expr... 10052976
5-hydroxytryptamine receptor 1D IC50 = 0.6 nM 9.22 Ability to displace [3H]- -5-HT binding to cloned 5-hydroxytryptamine 1D recepto... 10498195
5-hydroxytryptamine receptor 1D EC50 = 0.8 nM 9.1 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052976
5-hydroxytryptamine receptor 1D EC50 = 0.8 nM 9.1 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 10498195
5-hydroxytryptamine receptor 1D EC50 = 0.8 nM 9.1 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
5-hydroxytryptamine receptor 1D EC50 = 0.93 nM 9.03 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 9357514
5-hydroxytryptamine receptor 1A IC50 = 5.4 nM 8.27 Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 1B IC50 = 37.0 nM 7.43 Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... 10052976
5-hydroxytryptamine receptor 1B IC50 = 47.0 nM 7.33 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... 9357514
5-hydroxytryptamine receptor 1B IC50 = 47.0 nM 7.33 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... 10052975
5-hydroxytryptamine receptor 1B IC50 = 47.0 nM 7.33 Affinity of compound towards 5-hydroxytryptamine 1B receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 2A IC50 = 4400.0 nM 5.36 Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using... 10052975

Literature References

PubMed DOI Target Context # Activities
10498195 10.1016/s0960-894x(99)00409-6 Rattus norvegicus 4
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1D 3
10498195 10.1016/s0960-894x(99)00409-6 5-hydroxytryptamine receptor 1D 3
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1D 3
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1D 2
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1B 2
10052975 10.1021/jm9805687 Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
10052975 10.1021/jm9805687 Rattus norvegicus 2
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1B 1
10052976 10.1021/jm980569z Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10498195 10.1016/s0960-894x(99)00409-6 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1B 1
9357514 10.1021/jm9704558 Unchecked 1
9357514 10.1021/jm9704558 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1A 1
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine