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Compound Detail

CHEMBL2335236

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Cc1c(O)c(=O)ccn1CCCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335236
Phase Preclinical
Structure Type MOL
InChI Key JFJRGMFIRJOWKM-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
3.96
ALogP
5
HBA
2
HBD
67.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN3O2
MW 357.84
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.17

Activity Summary

IC50 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.52 7.26 30.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 24900724
Plasmodium falciparum IC50 = 70.0 nM 7.16 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 a... 24900724
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... 24900724

Literature References

PubMed DOI Target Context # Activities
23266185 10.1016/j.bmc.2012.11.009 Unchecked 4
23266185 10.1016/j.bmc.2012.11.009 Trypanosoma cruzi 3
23266185 10.1016/j.bmc.2012.11.009 Trypanosoma brucei 3
24900724 10.1021/ml4001084 Plasmodium falciparum 3
23266185 10.1016/j.bmc.2012.11.009 Leishmania infantum 2
23266185 10.1016/j.bmc.2012.11.009 No relevant target 1
23266185 10.1016/j.bmc.2012.11.009 HL-60 1
23266185 10.1016/j.bmc.2012.11.009 K562 1
23266185 10.1016/j.bmc.2012.11.009 Plasmodium falciparum 1
24900724 10.1021/ml4001084 KB 1
24900724 10.1021/ml4001084 Unchecked 1
25593097 10.1016/j.bmc.2014.12.018 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine