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Compound Detail

CHEMBL1242904

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Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nccn4-5)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242904
Phase Preclinical
Structure Type MOL
InChI Key LHWYHPOPXMPQGV-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
2
PK Parameters
8
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 -1.15

Activity Summary

Ki 5 meas. best 10.0
IC50 2 meas. best 5.4

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 9.9 9.9 0.1 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 5.8 5.8 1584.9 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.4 5.4 4000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.4 5.4 4000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.6 mL.min-1.g-1 Rattus norvegicus
CL 4.1 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 = 0.1 nM 10.0 Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce... 20590088
5-hydroxytryptamine receptor 1A Ki = 0.1259 nM 9.9 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 = 1584.89 nM 5.8 Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay 20590088
Cytochrome P450 2C9 IC50 = 4000.0 nM 5.4 Inhibition of human recombinant CYP2C9 preincubated for 10 mins 20590088
Cytochrome P450 2C19 IC50 = 4000.0 nM 5.4 Inhibition of human recombinant CYP2C19 preincubated for 10 mins 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

Data from ChEMBL 36 via Core Engine