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Compound Detail

CHEMBL1241547

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Cc1cn2c(n1)COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241547
Phase Preclinical
Structure Type MOL
InChI Key HEHHNIMMUJHLIO-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
4.29
ALogP
6
HBA
0
HBD
46.4
PSA (Ų)
0.47
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 C27H29N5O
MW 439.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.94

Activity Summary

Ki 5 meas. best 9.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.9 9.9 0.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.7 9.7 0.2 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 8.8 8.8 1.6 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.7 7.7 19.9 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.4 6.4 398.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.1 mL.min-1.g-1 Rattus norvegicus
CL 3.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 0.1259 nM 9.9 Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce... 20590088
5-hydroxytryptamine receptor 1A Ki = 0.1995 nM 9.7 Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293... 20590088
5-hydroxytryptamine receptor 1B Ki = 1.585 nM 8.8 Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce... 20590088
Sodium-dependent serotonin transporter Ki = 19.95 nM 7.7 Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce... 20590088
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 398.11 nM 6.4 Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay 20590088

Literature References

PubMed DOI Target Context # Activities
20590088 10.1021/jm100482n 5-hydroxytryptamine receptor 1A 2
20590088 10.1021/jm100482n 5-hydroxytryptamine receptor 1B 2
20590088 10.1021/jm100482n 5-hydroxytryptamine receptor 1D 2
20590088 10.1021/jm100482n Liver microsomes 2
20590088 10.1021/jm100482n Sodium-dependent serotonin transporter 1
20590088 10.1021/jm100482n Voltage-gated inwardly rectifying potassium channel KCNH2 1
20590088 10.1021/jm100482n Cytochrome P450 2C9 1
20590088 10.1021/jm100482n Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine