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Compound Detail

CHEMBL294956

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O=C(CCN1CCCCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294956
Phase Preclinical
Structure Type MOL
InChI Key FZWBQCHFFBIVSI-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

591.6
MW (Da)
6.12
ALogP
6
HBA
0
HBD
55.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36Cl2N6O
MW 591.59
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.79 7.555 16.1 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 16.1 nM 7.79 In vitro growth inhibition of Plasmodium falciparum F32 11356101
Plasmodium falciparum IC50 = 16.1 nM 7.79 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum F32/Ta... 28800458
Plasmodium falciparum IC50 = 18.9 nM 7.72 In vitro growth inhibition of Plasmodium falciparum D6 11356101
Plasmodium falciparum IC50 = 18.9 nM 7.72 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6/Sie... 28800458
Plasmodium falciparum IC50 = 38.6 nM 7.41 In vitro growth inhibition of Plasmodium falciparum FcB1R 11356101
Plasmodium falciparum IC50 = 38.6 nM 7.41 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1R/... 28800458
Plasmodium falciparum IC50 = 50.2 nM 7.3 In vitro growth inhibition of Plasmodium falciparum W2 11356101
Plasmodium falciparum IC50 = 50.2 nM 7.3 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2/Ind... 28800458

Literature References

PubMed DOI Target Context # Activities
11356101 10.1021/jm001096a Plasmodium falciparum 4
11356101 10.1021/jm001096a MRC5 4
28800458 10.1016/j.ejmech.2017.07.061 Plasmodium falciparum 4
11356101 10.1021/jm001096a ADMET 3

Data from ChEMBL 36 via Core Engine