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Compound Detail

CHEMBL1290486

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Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1290486
Phase Preclinical
Structure Type MOL
InChI Key VFFOKQFHFJASRW-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.79
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.72
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 C25H28N4O
MW 400.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.87

Activity Summary

Ki 5 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 10.0 10.0 0.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.4 9.4 0.4 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 9.2 9.2 0.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.6 6.6 251.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 0.1 nM 10.0 Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as ... 20951584
5-hydroxytryptamine receptor 1A Ki = 0.3981 nM 9.4 Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ... 20951584
5-hydroxytryptamine receptor 1B Ki = 0.631 nM 9.2 Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as ... 20951584
Sodium-dependent serotonin transporter Ki = 251.19 nM 6.6 Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra... 20951584
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 3162.28 nM 5.5 Displacement of [3H]-dofetilide in human hERG expressed in CHO cells by proximit... 20951584

Literature References

PubMed DOI Target Context # Activities
20951584 10.1016/j.bmcl.2010.09.085 5-hydroxytryptamine receptor 1A 2
20951584 10.1016/j.bmcl.2010.09.085 5-hydroxytryptamine receptor 1B 2
20951584 10.1016/j.bmcl.2010.09.085 5-hydroxytryptamine receptor 1D 2
20951584 10.1016/j.bmcl.2010.09.085 Sodium-dependent serotonin transporter 1
20951584 10.1016/j.bmcl.2010.09.085 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine