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Compound Detail

CHEMBL54265

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CN(C)CCc1c[nH]c2ccc(-n3cncn3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54265
Phase Preclinical
Structure Type MOL
InChI Key GKKAQRFMUGUZQS-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
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 -1.64

Activity Summary

IC50 5 meas. best 7.7
EC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL4105
 IC50 7.7 7.7 19.9 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.6 7.6 25.1 1
Oryctolagus cuniculus
CHEMBL374
 EC50 7.21 7.205 62.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 IC50 6.3 6.3 501.2 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 5.0 5.0 10000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 19.95 nM 7.7 Binding activity against 5-hydroxytryptamine 3 receptor from rat cortex homogena... 7752204
5-hydroxytryptamine receptor 1A IC50 = 25.12 nM 7.6 Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membran... 7752204
Oryctolagus cuniculus EC50 = 62.0 nM 7.21 Compound was tested for agonist potency from plots of percentage 5-HT (1 uM) res... -
Oryctolagus cuniculus EC50 = 63.1 nM 7.2 Functional activity was determined by the contraction of New Zealand white rabbi... 7752204
5-hydroxytryptamine receptor 2C IC50 = 501.19 nM 6.3 Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membran... 7752204
5-hydroxytryptamine receptor 2A IC50 = 10000.0 nM 5.0 Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membran... 7752204
Serotonin 3 (5-HT3) receptor IC50 = 10000.0 nM 5.0 Inhibition of [3H]-Q-ICS 205-930 binding to rat cortex homogenate 5-hydroxytrypt... 7752204

Literature References

PubMed DOI Target Context # Activities
7752204 10.1021/jm00010a025 5-hydroxytryptamine receptor 1D 1
7752204 10.1021/jm00010a025 No relevant target 1
7752204 10.1021/jm00010a025 5-hydroxytryptamine receptor 1A 1
7752204 10.1021/jm00010a025 5-hydroxytryptamine receptor 2C 1
7752204 10.1021/jm00010a025 5-hydroxytryptamine receptor 2A 1
7752204 10.1021/jm00010a025 Serotonin 3 (5-HT3) receptor 1
7752204 10.1021/jm00010a025 Oryctolagus cuniculus 1
7752204 10.1021/jm00010a025 Unchecked 1
- 10.1016/0960-894X(96)00324-1 5-hydroxytryptamine receptor 1D 1
- 10.1016/0960-894X(96)00324-1 5-hydroxytryptamine receptor 1A 1
- 10.1016/0960-894X(96)00324-1 5-hydroxytryptamine receptor 2A 1
- 10.1016/0960-894X(96)00324-1 5-hydroxytryptamine receptor 2C 1
- 10.1016/0960-894X(96)00324-1 Serotonin 3 (5-HT3) receptor 1
- 10.1016/0960-894X(96)00324-1 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine