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Compound Detail

CHEMBL144030

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NCCc1c[nH]c2ccc(OCc3ccc(COc4ccc5[nH]cc(CCN)c5c4)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144030
Phase Preclinical
Structure Type MOL
InChI Key IFTLFEAARDEHJJ-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
4.81
ALogP
4
HBA
4
HBD
102.1
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O2
MW 454.57
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.13

Activity Summary

Ki 6 meas. best 10.0
EC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 10.0 10.0 0.1 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.96 9.96 0.1 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.8 8.8 1.6 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 EC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B Ki = 0.1 nM 10.0 Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... 8960551
5-hydroxytryptamine receptor 1B Ki = 0.1 nM 10.0 Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor express... 18507369
5-hydroxytryptamine receptor 1D Ki = 0.11 nM 9.96 Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... 8960551
5-hydroxytryptamine receptor 1D Ki = 0.11 nM 9.96 Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... 18507369
5-hydroxytryptamine receptor 1A Ki = 1.6 nM 8.8 Ability to inhibit the forskolin-stimulated c-AMP formation mediated by human 5-... 8960551
5-hydroxytryptamine receptor 1A Ki = 1.6 nM 8.8 Binding affinity to 5HT1A receptor 18507369
5-hydroxytryptamine receptor 1B EC50 = 3.0 nM 8.52 Inhibition of forskolin-stimulated c-AMP formation by human 5-hydroxytryptamine ... 8960551

Literature References

PubMed DOI Target Context # Activities
8960551 10.1021/jm960552l 5-hydroxytryptamine receptor 1B 2
8960551 10.1021/jm960552l 5-hydroxytryptamine receptor 1D 1
8960551 10.1021/jm960552l 5-hydroxytryptamine receptor 1A 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1D 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1A 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine