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Compound Detail

CHEMBL4747559

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CNCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747559
Phase Preclinical
Structure Type MOL
InChI Key RFTWXTWMJCXNSO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

329.8
MW (Da)
4.07
ALogP
4
HBA
2
HBD
46.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClN3O
MW 329.83
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.68

Activity Summary

IC50 8 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.04 7.485 9.1 4
CHO
CHEMBL613853
 IC50 6.3 6.3 500.0 1
Leishmania major
CHEMBL612879
 IC50 5.84 5.84 1430.0 1
Leishmania donovani
CHEMBL367
 IC50 5.48 5.455 3330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 9.1 nM 8.04 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 32987134
Plasmodium falciparum IC50 = 9.1 nM 8.04 Antiplasmodial activity against Plasmodium falciparum NF54 33989911
Plasmodium falciparum IC50 = 116.7 nM 6.93 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 32987134
Plasmodium falciparum IC50 = 116.7 nM 6.93 Antiplasmodial activity against Plasmodium falciparum DD2 33989911
CHO IC50 = 500.0 nM 6.3 Cytotoxicity against CHO cells assessed as reduction in cell viability by MTT as... 32987134
Leishmania major IC50 = 1430.0 nM 5.84 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 32987134
Leishmania donovani IC50 = 3330.0 nM 5.48 Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... 32987134
Leishmania donovani IC50 = 3700.0 nM 5.43 Antileishmanial activity against Leishmania donovani 1S promastigotes assessed a... 32987134

Literature References

PubMed DOI Target Context # Activities
32987134 10.1016/j.bmcl.2020.127581 Unchecked 3
32987134 10.1016/j.bmcl.2020.127581 Plasmodium falciparum 2
32987134 10.1016/j.bmcl.2020.127581 Leishmania donovani 2
33989911 10.1016/j.ejmech.2021.113408 Plasmodium falciparum 2
32987134 10.1016/j.bmcl.2020.127581 CHO 1
32987134 10.1016/j.bmcl.2020.127581 Leishmania major 1

Data from ChEMBL 36 via Core Engine