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Compound Detail

CHEMBL1290487

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Cc1ccc2c(N3CCN(CCc4cccc5c4CCC(=O)N5C)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1290487
Phase Preclinical
Structure Type MOL
InChI Key YGGWPFVYONWFMB-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
3.82
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.65
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 C26H30N4O
MW 414.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.98

Activity Summary

Ki 5 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 10.1 10.1 0.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.2 9.2 0.6 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 9.1 9.1 0.8 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.9 7.9 12.6 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 0.07943 nM 10.1 Antagonist activity at human 5-HT1D receptor expressed in CHO cells assessed as ... 20951584
5-hydroxytryptamine receptor 1A Ki = 0.631 nM 9.2 Antagonist activity at human 5-HT1A receptor expressed in HEK293 cells assessed ... 20951584
5-hydroxytryptamine receptor 1B Ki = 0.7943 nM 9.1 Antagonist activity at human 5-HT1B receptor expressed in CHO cells assessed as ... 20951584
Sodium-dependent serotonin transporter Ki = 12.59 nM 7.9 Displacement of [3H]-citalopram in human SERT expressed in LLCPK cells by filtra... 20951584
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 3981.07 nM 5.4 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