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Compound Detail

CHEMBL4783871

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COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCO[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 CHEMBL4783871
Phase Preclinical
Structure Type MOL
InChI Key HAQXXBUWKJSSQI-KQGQKGFZSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

640.2
MW (Da)
7.01
ALogP
9
HBA
1
HBD
83.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H46ClN3O6
MW 640.22
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 1.11

Activity Summary

IC50 6 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.91 7.665 12.2 2
Leishmania donovani
CHEMBL367
 IC50 6.77 6.6 170.0 2
Leishmania major
CHEMBL612879
 IC50 6.64 6.64 230.0 1
CHO
CHEMBL613853
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 12.2 nM 7.91 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 32987134
Plasmodium falciparum IC50 = 38.5 nM 7.42 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 32987134
Leishmania donovani IC50 = 170.0 nM 6.77 Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... 32987134
Leishmania major IC50 = 230.0 nM 6.64 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 32987134
Leishmania donovani IC50 = 370.0 nM 6.43 Antileishmanial activity against Leishmania donovani 1S promastigotes assessed a... 32987134
CHO IC50 = 1200.0 nM 5.92 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