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Compound Detail

CHEMBL4753333

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COc1ccc2nc3cc(Cl)ccc3c(NCCNCCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753333
Phase Preclinical
Structure Type MOL
InChI Key UVBQIHJGBOLXTL-PYCUPDBSSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

612.2
MW (Da)
6.28
ALogP
9
HBA
2
HBD
92.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42ClN3O6
MW 612.17
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 1.31

Activity Summary

IC50 6 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.59 8.02 2.6 2
Leishmania major
CHEMBL612879
 IC50 6.54 6.54 290.0 1
Leishmania donovani
CHEMBL367
 IC50 6.5 6.46 320.0 2
CHO
CHEMBL613853
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.6 nM 8.59 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 32987134
Plasmodium falciparum IC50 = 35.3 nM 7.45 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 32987134
Leishmania major IC50 = 290.0 nM 6.54 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 32987134
Leishmania donovani IC50 = 320.0 nM 6.5 Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... 32987134
Leishmania donovani IC50 = 380.0 nM 6.42 Antileishmanial activity against Leishmania donovani 1S promastigotes assessed a... 32987134
CHO IC50 = 1600.0 nM 5.8 Cytotoxicity against CHO cells assessed as reduction in cell viability by MTT as... 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
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