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Compound Detail

CHEMBL292779

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Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292779
Phase Preclinical
Structure Type MOL
InChI Key ZUTQCPBDRJBADG-UHFFFAOYSA-N
6
Targets
19
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
3.68
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.46
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 C25H29FN6
MW 432.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

IC50 14 meas. best 9.3
EC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.3 9.2467 0.5 6
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.0 8.96 1.0 4
5-hydroxytryptamine receptor 1A
CHEMBL3737
 IC50 7.26 7.26 55.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.14 7.13 72.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 6.43 6.43 370.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 EC50 6.37 6.37 430.0 1
5-hydroxytryptamine receptor 1F
CHEMBL1805
 IC50 5.42 5.42 3800.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 5.05 5.05 9000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 84.0 mL.min-1.kg-1 Rattus norvegicus
F 27.0 % Rattus norvegicus

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 Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D rece... 10052976
5-hydroxytryptamine receptor 1D IC50 = 0.5 nM 9.3 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D... 10377215
5-hydroxytryptamine receptor 1D IC50 = 0.6 nM 9.22 Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... 18507369
5-hydroxytryptamine receptor 1D IC50 = 0.6 nM 9.22 Compound was evaluated for the affinity at 5-hydroxytryptamine 1D receptor 9357515
5-hydroxytryptamine receptor 1D IC50 = 0.6 nM 9.22 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9357515
5-hydroxytryptamine receptor 1D IC50 = 0.6 nM 9.22 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... 9667955
5-hydroxytryptamine receptor 1D EC50 = 1.0 nM 9.0 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215
5-hydroxytryptamine receptor 1D EC50 = 1.0 nM 9.0 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hyd... 10052976
5-hydroxytryptamine receptor 1D EC50 = 1.2 nM 8.92 Compound was evaluated for the stimulation of [35S]GTP-gamma-S, binding in CHO c... 9357515
5-hydroxytryptamine receptor 1D EC50 = 1.2 nM 8.92 Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... 9667955
5-hydroxytryptamine receptor 1A IC50 = 55.0 nM 7.26 Compound was evaluated for the affinity at 5-hydroxytryptamine 1A receptor 9357515
5-hydroxytryptamine receptor 1B IC50 = 72.0 nM 7.14 Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... 10052976
5-hydroxytryptamine receptor 1B IC50 = 72.0 nM 7.14 Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B... 10377215
5-hydroxytryptamine receptor 1B IC50 = 75.0 nM 7.12 Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in... 9357515
5-hydroxytryptamine receptor 1B IC50 = 75.0 nM 7.12 Compound was evaluated for the affinity at 5-hydroxytryptamine 1B receptor 9357515
5-hydroxytryptamine receptor 2A IC50 = 370.0 nM 6.43 Compound was evaluated for the affinity at 5-hydroxytryptamine 2A receptor 9357515
5-hydroxytryptamine receptor 1B EC50 = 430.0 nM 6.37 Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with h... 10377215
5-hydroxytryptamine receptor 1F IC50 = 3800.0 nM 5.42 Compound was evaluated for the affinity at 5-hydroxytryptamine 1F receptor 9357515
5-hydroxytryptamine receptor 2C IC50 = 9000.0 nM 5.05 Compound was evaluated for the affinity at 5-hydroxytryptamine 2C receptor 9357515

Literature References

PubMed DOI Target Context # Activities
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1D 4
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1D 3
10377215 10.1021/jm981133m 5-hydroxytryptamine receptor 1B 3
9667955 10.1021/jm980204e 5-hydroxytryptamine receptor 1D 3
10377215 10.1021/jm981133m 5-hydroxytryptamine receptor 1D 3
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1B 2
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 2A 1
18507369 10.1021/jm7011722 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10377215 10.1021/jm981133m ADMET 1
10377215 10.1021/jm981133m Rattus norvegicus 1
10377215 10.1021/jm981133m No relevant target 1
10377215 10.1021/jm981133m Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
9357515 10.1021/jm9704560 Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 3A 1
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 2C 1
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1F 1
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1E 1
9357515 10.1021/jm9704560 5-hydroxytryptamine receptor 1A 1
10052976 10.1021/jm980569z Serotonin 1 receptors; 5-HT1B & 5-HT1D 1
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine