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Compound Detail

CHEMBL1241737

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CO/N=C(\C)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241737
Phase Preclinical
Structure Type MOL
InChI Key QUHVYHRTOAXCMZ-RUMWWMSVSA-N
7
Targets
7
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
4.36
ALogP
8
HBA
0
HBD
68.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N6O2
MW 496.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.85

Activity Summary

Ki 5 meas. best 9.5
IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.5 9.5 0.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.8 8.8 1.6 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 8.6 8.6 2.5 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.4 7.4 39.8 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.6 5.6 2511.9 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.4 5.4 4000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.4 5.4 4000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.7 mL.min-1.g-1 Rattus norvegicus
CL 1.7 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 = 0.3162 nM 9.5 Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce... 20590088
5-hydroxytryptamine receptor 1A Ki = 1.585 nM 8.8 Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293... 20590088
5-hydroxytryptamine receptor 1B Ki = 2.512 nM 8.6 Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce... 20590088
Sodium-dependent serotonin transporter Ki = 39.81 nM 7.4 Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce... 20590088
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 2511.89 nM 5.6 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 1A2 IC50 = 4000.0 nM 5.4 Inhibition of human recombinant CYP1A2 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 1A2 1

Data from ChEMBL 36 via Core Engine