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Compound Detail

CHEMBL99254

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NCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99254
Phase Preclinical
Structure Type MOL
InChI Key XBDASFGJHWAFFE-UHFFFAOYSA-N
8
Targets
26
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

221.7
MW (Da)
2.26
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12ClN3
MW 221.69
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.37

Activity Summary

IC50 22 meas. best 8.35
EC50 2 meas. best 7.24
Kd 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.35 6.9064 4.5 11
Plasmodium falciparum
CHEMBL364
 EC50 7.24 7.025 57.0 2
Giardia intestinalis
CHEMBL612652
 IC50 5.9 5.9 1253.0 1
HeLa
CHEMBL399
 IC50 5.14 4.67 7220.0 2
Entamoeba histolytica
CHEMBL612853
 IC50 4.84 4.84 14597.0 1
L6
CHEMBL614793
 IC50 4.67 4.67 21220.0 1
Trichomonas vaginalis
CHEMBL612884
 IC50 4.64 4.64 22986.0 1
Fermitin family homolog 2
CHEMBL5465266
 Kd 4.12 3.735 75000.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 4.11 4.11 77500.0 2
Fermitin family homolog 2
CHEMBL5465266
 IC50 3.57 3.57 268000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4.5 nM 8.35 Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum 3D7 18260613
Plasmodium falciparum IC50 = 4.6 nM 8.34 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 b... 23669191
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage cells asses... 22858300
Plasmodium falciparum EC50 = 57.0 nM 7.24 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... 18993067
Plasmodium falciparum IC50 = 92.0 nM 7.04 In vitro antiplasmodial activity against Plasmodium falciparum D10 10649984
Plasmodium falciparum EC50 = 155.0 nM 6.81 Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... 18993067
Plasmodium falciparum IC50 = 218.0 nM 6.66 Antimalarial activity against multi-drug resistant Plasmodium falciparum K1 asse... 37163950
Plasmodium falciparum IC50 = 231.1 nM 6.64 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 21489789
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antiplasmodial activity against drug resistant Plasmodium falciparum Dd2 ring st... 22858300
Plasmodium falciparum IC50 = 273.0 nM 6.56 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 37163950
Plasmodium falciparum IC50 = 298.0 nM 6.53 Antimalarial activity against Plasmodium falciparum K1 assessed as inhibition of... 24900574
Plasmodium falciparum IC50 = 1142.0 nM 5.94 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 21489789
Giardia intestinalis IC50 = 1253.0 nM 5.9 Antimicrobial activity against Giardia intestinalis IMSS:0696:1 after 48 hrs 20674375
Plasmodium falciparum IC50 = 1800.0 nM 5.75 Antiparasitic activity against chloroquine-resistant Plasmodium falciparum K1 18260613
HeLa IC50 = 7220.0 nM 5.14 Cytotoxicity against human HeLa cells after 7 days by MTT assay 21489789
Entamoeba histolytica IC50 = 14597.0 nM 4.84 Antimicrobial activity against Entamoeba histolytica HM-1:IMSS after 48 hrs 20674375
L6 IC50 = 21220.0 nM 4.67 Cytotoxicity against rat L6 cells after 72 hrs by fluorometric analysis 24900574
Trichomonas vaginalis IC50 = 22986.0 nM 4.64 Antimicrobial activity against Trichomonas vaginalis GT3 after 48 hrs 20674375
HeLa IC50 = 63440.0 nM 4.2 Cytotoxicity against human HeLa cells by MTT assay 22858300
Fermitin family homolog 2 Kd = 75000.0 nM 4.12 Binding affinity to His6-tagged KIND2 (unknown origin) expressed in Escherichia ... 38039505

Literature References

PubMed DOI Target Context # Activities
20797807 10.1016/j.ejmech.2010.07.054 Major prion protein 5
38039505 10.1021/acs.jmedchem.3c00877 Fermitin family homolog 2 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
21489789 10.1016/j.bmcl.2011.03.090 Plasmodium falciparum 3
18260613 10.1021/jm7009292 Plasmodium falciparum 3
28215783 10.1016/j.bmc.2017.02.009 Unchecked 3
22858300 10.1016/j.bmc.2012.06.038 Unchecked 3
38039505 10.1021/acs.jmedchem.3c00877 Fermitin family homolog 1 2
21489789 10.1016/j.bmcl.2011.03.090 ADMET 2
37163950 10.1016/j.ejmech.2023.115458 Plasmodium falciparum 2
18993067 10.1016/j.bmcl.2008.10.083 Plasmodium falciparum 2
22858300 10.1016/j.bmc.2012.06.038 Plasmodium falciparum 2
20485427 10.1038/nature09107 HepG2 1
20674375 10.1016/j.bmc.2010.07.008 Trypanosoma cruzi 1
20674375 10.1016/j.bmc.2010.07.008 Trichomonas vaginalis 1
20674375 10.1016/j.bmc.2010.07.008 Giardia intestinalis 1
20485427 10.1038/nature09107 Unchecked 1
10649984 10.1021/jm990437l Ferriprotoporphyrin IX 1
18993067 10.1016/j.bmcl.2008.10.083 Heme 1
18260613 10.1021/jm7009292 KB 1

Data from ChEMBL 36 via Core Engine