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Compound Detail

CHEMBL1289047

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Cc1ccc2c(N3CCN(CCc4c(C)ccc5[nH]c(=O)ccc45)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1289047
Phase Preclinical
Structure Type MOL
InChI Key WJEBTWQLGLLSGW-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.06
ALogP
4
HBA
1
HBD
52.2
PSA (Ų)
0.55
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 C26H28N4O
MW 412.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

Ki 4 meas. best 9.0
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.0 9.0 1.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.6 8.6 2.5 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 EC50 6.3 6.3 501.2 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 4.6 4.6 25118.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.0 nM 9.0 Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ... 20951584
5-hydroxytryptamine receptor 1D Ki = 2.512 nM 8.6 Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as ... 20951584
Sodium-dependent serotonin transporter Ki = 100.0 nM 7.0 Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra... 20951584
5-hydroxytryptamine receptor 1B EC50 = 501.19 nM 6.3 Agonist activity at human 5-HT1B receptor expressed in CHO cells assessed as sti... 20951584
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 25118.86 nM 4.6 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