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Compound Detail

CHEMBL42527

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Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42527
Phase Preclinical
Structure Type MOL
InChI Key HROACHSLAKGFBN-UHFFFAOYSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
5.98
ALogP
5
HBA
3
HBD
61.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25Cl2N5
MW 454.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.71

Activity Summary

IC50 16 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.92 7.1038 1.2 13
Botulinum neurotoxin type A
CHEMBL5192
 IC50 7.58 6.265 26.0 2
CHO
CHEMBL613853
 IC50 5.58 5.58 2610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.2 nM 8.92 Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 30343191
Plasmodium falciparum IC50 = 1.2 nM 8.92 Antiprotozoal activity against chloroquine-sensitive Plasmodium falciparum D6 30343191
Plasmodium falciparum IC50 = 26.0 nM 7.58 In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar... 9784111
Botulinum neurotoxin type A IC50 = 26.0 nM 7.58 Inhibition of Clostridium botulinum BoNT/A light chain 23815186
Plasmodium falciparum IC50 = 26.0 nM 7.58 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... 23815186
Plasmodium falciparum IC50 = 72.88 nM 7.14 Antimalarial activity against asexual erythrocyte stages of chloroquine-resistan... 22889556
Plasmodium falciparum IC50 = 75.4 nM 7.12 In vitro growth inhibition of Plasmodium falciparum FcB1R 11356101
Plasmodium falciparum IC50 = 75.4 nM 7.12 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 16913719
Plasmodium falciparum IC50 = 86.0 nM 7.07 Antimalarial activity against Plasmodium falciparum D6 in vitro. 9784111
Plasmodium falciparum IC50 = 86.0 nM 7.07 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 23815186
Plasmodium falciparum IC50 = 86.0 nM 7.07 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... 23815186
Plasmodium falciparum IC50 = 110.46 nM 6.96 Antimalarial activity against asexual erythrocyte stages of chloroquine-sensitiv... 22889556
CHO IC50 = 2610.0 nM 5.58 Cytotoxicity against CHO cells by MTT assay 22889556
Botulinum neurotoxin type A IC50 = 11300.0 nM 4.95 Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay 19703771
Plasmodium falciparum IC50 = 11300.0 nM 4.95 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 23815186
Plasmodium falciparum IC50 = 14000.0 nM 4.85 Inhibition of hematin polymerization in Plasmodium falciparum 9784111

Literature References

PubMed DOI Target Context # Activities
9784111 10.1021/jm9803828 Mus musculus 8
11356101 10.1021/jm001096a MRC5 4
23815186 10.1021/jm4006077 Plasmodium falciparum 4
22889556 10.1016/j.ejmech.2012.07.037 MCF7 4
22889556 10.1016/j.ejmech.2012.07.037 UACC-62 4
22889556 10.1016/j.ejmech.2012.07.037 TK-10 4
11356101 10.1021/jm001096a ADMET 3
9784111 10.1021/jm9803828 Plasmodium falciparum 3
16913719 10.1021/jm0602763 ScN2a 3
23815186 10.1021/jm4006077 Botulinum neurotoxin type A 3
22889556 10.1016/j.ejmech.2012.07.037 Plasmodium falciparum 3
30343191 10.1016/j.ejmech.2018.10.035 Plasmodium falciparum 2
22889556 10.1016/j.ejmech.2012.07.037 No relevant target 2
19703771 10.1016/j.bmcl.2009.01.111 Botulinum neurotoxin type A 2
22889556 10.1016/j.ejmech.2012.07.037 Unchecked 1
22889556 10.1016/j.ejmech.2012.07.037 CHO 1
16913719 10.1021/jm0602763 MRC5 1
16913719 10.1021/jm0602763 Plasmodium falciparum 1
11356101 10.1021/jm001096a Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine