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Compound Detail

CHEMBL1241642

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Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4cncn4-5)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241642
Phase Preclinical
Structure Type MOL
InChI Key MKKLXKXAAUILMN-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.99
ALogP
6
HBA
0
HBD
46.4
PSA (Ų)
0.49
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 C26H27N5O
MW 425.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.07

Activity Summary

Ki 5 meas. best 9.9
IC50 1 meas. best 7.0

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 9.0 9.0 1.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.9 7.9 12.6 1
Cytochrome P450 3A4
CHEMBL340
 IC50 7.0 7.0 100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.0 mL.min-1.g-1 Rattus norvegicus
CL 2.1 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 = 1.0 nM 9.0 Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce... 20590088
Sodium-dependent serotonin transporter Ki = 12.59 nM 7.9 Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce... 20590088
Cytochrome P450 3A4 IC50 = 100.0 nM 7.0 Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein/7-benzy... 20590088
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 1000.0 nM 6.0 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 2C19 1
20590088 10.1021/jm100482n Cytochrome P450 1A2 1
20590088 10.1021/jm100482n Cytochrome P450 2D6 1
20590088 10.1021/jm100482n Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine