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Compound Detail

CHEMBL1096901

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CN(C)CCC(NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096901
Phase Preclinical
Structure Type MOL
InChI Key JHWYMEFZHMFRGW-UHFFFAOYSA-N
4
Targets
19
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
4.58
ALogP
4
HBA
2
HBD
40.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClN4
MW 382.94
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

IC50 17 meas. best 8.15
Kd 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.15 7.3167 7.1 15
MRC5
CHEMBL614181
 IC50 7.57 7.57 27.0 1
Nucleic Acid
CHEMBL345
 Kd 5.16 5.13 7000.0 2
NCH89
CHEMBL614192
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 7.1 nM 8.15 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum NF... 20329733
Plasmodium falciparum IC50 = 8.1 nM 8.09 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum 3D... 20329733
Plasmodium falciparum IC50 = 8.8 nM 8.06 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum 84... 20329733
Plasmodium falciparum IC50 = 12.2 nM 7.91 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum D6... 20329733
Plasmodium falciparum IC50 = 25.6 nM 7.59 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 20329733
MRC5 IC50 = 27.0 nM 7.57 Cytotoxicity against human MRC5 after 3 days 20329733
Plasmodium falciparum IC50 = 61.9 nM 7.21 Antiplasmodial activity against chloroquine, pyrimethamine, cycloguanil-resistan... 20329733
Plasmodium falciparum IC50 = 61.7 nM 7.21 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum L1... 20329733
Plasmodium falciparum IC50 = 64.4 nM 7.19 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum FC... 20329733
Plasmodium falciparum IC50 = 65.2 nM 7.19 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum Vo... 20329733
Plasmodium falciparum IC50 = 87.1 nM 7.06 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum K2... 20329733
Plasmodium falciparum IC50 = 99.8 nM 7.0 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum W2... 20329733
Plasmodium falciparum IC50 = 129.1 nM 6.89 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum K1... 20329733
Plasmodium falciparum IC50 = 158.1 nM 6.8 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum Br... 20329733
Plasmodium falciparum IC50 = 161.1 nM 6.79 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum PA... 20329733
Plasmodium falciparum IC50 = 244.3 nM 6.61 Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum FC... 20329733
Nucleic Acid Kd = 7000.0 nM 5.16 Binding affinity to pUC18 DNA at pH 7.5 by UV-Vis spectrophotometry analysis 20329733
NCH89 IC50 = 7300.0 nM 5.14 Antiproliferative activity against human carmustine-resistant NCH-89 cells asses... 20329733
Nucleic Acid Kd = 8000.0 nM 5.1 Binding affinity to pUC18 DNA at pH 7.5 by spectrofluorimetry analysis 20329733

Literature References

PubMed DOI Target Context # Activities
20329733 10.1021/jm9018383 Plasmodium falciparum 27
20329733 10.1021/jm9018383 Nucleic Acid 8
20329733 10.1021/jm9018383 Mus musculus 2
20329733 10.1021/jm9018383 Plasmodium berghei 2
20329733 10.1021/jm9018383 Unchecked 1
20329733 10.1021/jm9018383 MRC5 1
20329733 10.1021/jm9018383 NCH89 1

Data from ChEMBL 36 via Core Engine