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Compound Detail

CHEMBL536255

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Cl.Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL536255
Phase Preclinical
Structure Type MOL
InChI Key IGRYPUQJEDJLHC-UHFFFAOYSA-N
Parent Compound CHEMBL85194
Active Moiety CHEMBL85194
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.22
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15ClN4O
MW 302.76
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.84

Activity Summary

IC50 3 meas. best 5.0
Ki 3 meas. best 6.96
Kd 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 7.41 7.405 38.9 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.96 6.91 109.7 2
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.91 6.91 124.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.9667 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Kd = 38.9 nM 7.41 Antagonistic affinity measured as pA2 value on 5-hydroxytryptamine 2B receptor o... 7699699
5-hydroxytryptamine receptor 2B Kd = 39.81 nM 7.4 Inhibitory potency against rat stomach fundus 5-hydroxytryptamine 2B receptor 7629791
5-hydroxytryptamine receptor 2C Ki = 109.65 nM 6.96 Selectivity as the ratio of Ki value towards 5-hydroxytryptamine 2C receptor to ... 7699699
5-hydroxytryptamine receptor 2C Ki = 124.0 nM 6.91 Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat choro... 24717153
5-hydroxytryptamine receptor 2C Ki = 138.04 nM 6.86 Binding affinity against human 5-hydroxytryptamine 2C receptor expressed in 293 ... 7629791
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 3
7699699 10.1021/jm00006a001 5-hydroxytryptamine receptor 2B 1
7699699 10.1021/jm00006a001 5-hydroxytryptamine receptor 2C 1
7699699 10.1021/jm00006a001 5-hydroxytryptamine receptor 2A 1
7699699 10.1021/jm00006a001 Unchecked 1
7629791 10.1021/jm00014a004 5-hydroxytryptamine receptor 2A 1
7629791 10.1021/jm00014a004 5-hydroxytryptamine receptor 2C 1
7629791 10.1021/jm00014a004 5-hydroxytryptamine receptor 2B 1
7629791 10.1021/jm00014a004 Rattus norvegicus 1
17417631 10.1038/nchembio873 Unchecked 1
24717153 10.1016/j.bmcl.2014.03.043 Sodium-dependent serotonin transporter 1
24717153 10.1016/j.bmcl.2014.03.043 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine