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Compound Detail

CHEMBL296161

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CN(C)CCc1c[nH]c2ccc(-n3cnnc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296161
Phase Preclinical
Structure Type MOL
InChI Key IGNXHSPBUUSUHB-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
1.85
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17N5
MW 255.32
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 9.52
EC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.52 9.52 0.3 3
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.4 9.3833 0.4 3
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 8.89 8.8767 1.3 3
Canis familiaris
CHEMBL373
 IC50 8.51 8.51 3.1 1
Rattus norvegicus
CHEMBL376
 IC50 7.89 7.89 13.0 1
Oryctolagus cuniculus
CHEMBL374
 EC50 7.5 7.5 32.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 37.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 325.08 nM Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 0.3 nM 9.52 Displacement of [3H]5-HT binding from human 5-hydroxytryptamine 1D receptor expr... 10052976
5-hydroxytryptamine receptor 1D IC50 = 0.3 nM 9.52 Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor... 9357514
5-hydroxytryptamine receptor 1D IC50 = 0.3 nM 9.52 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D EC50 = 0.4 nM 9.4 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052976
5-hydroxytryptamine receptor 1D EC50 = 0.4 nM 9.4 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
5-hydroxytryptamine receptor 1D EC50 = 0.45 nM 9.35 Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... 9357514
5-hydroxytryptamine receptor 1B IC50 = 1.3 nM 8.89 Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B recept... 10052976
5-hydroxytryptamine receptor 1B IC50 = 1.3 nM 8.89 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... 10052975
5-hydroxytryptamine receptor 1B IC50 = 1.4 nM 8.85 Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by... 9357514
Canis familiaris IC50 = 3.1 nM 8.51 The plasma concentration producing half maximal fall in carotid flow in dogs -
Rattus norvegicus IC50 = 13.0 nM 7.89 Inhibition of extravation produced in the dura meter by electrical stimulatio of... -
Oryctolagus cuniculus EC50 = 32.0 nM 7.5 Compound was tested for agonist potency from plots of percentage 5-HT (1 uM) res... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00324-1 Rattus norvegicus 6
10052976 10.1021/jm980569z 5-hydroxytryptamine receptor 1D 3
10052975 10.1021/jm9805687 Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
9357514 10.1021/jm9704558 5-hydroxytryptamine receptor 1D 2
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1D 2
- 10.1016/0960-894X(96)00324-1 5-hydroxytryptamine receptor 1D 2
- 10.1016/0960-894X(96)00324-1 5-hydroxytryptamine receptor 2A 1
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1B 1
- 10.1016/0960-894X(96)00324-1 Canis familiaris 1
- 10.1016/0960-894X(96)00324-1 Oryctolagus cuniculus 1
- 10.1016/0960-894X(96)00324-1 Serotonin 3 (5-HT3) receptor 1
- 10.1016/0960-894X(96)00324-1 5-hydroxytryptamine receptor 2C 1
- 10.1016/0960-894X(96)00324-1 5-hydroxytryptamine receptor 1A 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
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