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Compound Detail

CHEMBL540380

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CCCC/N=C(/N)c1ccc(N2CCN(c3ccc(/C(N)=N\CCCC)cc3)CC2)cc1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540380
Phase Preclinical
Structure Type MOL
InChI Key GLBOCFDBYCIUNJ-UHFFFAOYSA-N
Parent Compound CHEMBL535205
Active Moiety CHEMBL535205
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
4.02
ALogP
4
HBA
2
HBD
83.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H40Cl2N6
MW 507.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.52

Activity Summary

IC50 5 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.52 7.608 3.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3.0 nM 8.52 In vitro antiparasitic activity against chloroquine-sensitive Plasmodium falcipa... 15115412
Plasmodium falciparum IC50 = 4.0 nM 8.4 In vitro antiparasitic activity against chloroquine-resistant Plasmodium falcipa... 15115412
Plasmodium falciparum IC50 = 19.0 nM 7.72 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 b... 17533134
Plasmodium falciparum IC50 = 200.0 nM 6.7 In vitro inhibitory concentration against chloroquine-sensitive Plasmodium falci... 15026037
Plasmodium falciparum IC50 = 200.0 nM 6.7 In vitro inhibitory concentration against chloroquine-resistant Plasmodium falci... 15026037

Literature References

PubMed DOI Target Context # Activities
15026037 10.1016/j.bmcl.2004.01.070 Plasmodium falciparum 2
15115412 10.1021/jm030545e Plasmodium falciparum 2
15026037 10.1016/j.bmcl.2004.01.070 Histidine-rich protein PFHRP-II 1
15115412 10.1021/jm030545e A549 1
15115412 10.1021/jm030545e Calf thymus DNA 1
15115412 10.1021/jm030545e Nucleic Acid 1
17533134 10.1016/j.bmc.2007.05.034 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine