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Compound Detail

CHEMBL4761016

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COc1ccc2nc3cc(Cl)ccc3c(N3CCNC(C)C3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761016
Phase Preclinical
Structure Type MOL
InChI Key SBCQMIDOYGSFME-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

341.8
MW (Da)
3.85
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN3O
MW 341.84
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.73

Activity Summary

IC50 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.8 6.61 158.3 4
Leishmania major
CHEMBL612879
 IC50 5.46 5.46 3470.0 1
Leishmania donovani
CHEMBL367
 IC50 5.45 5.415 3540.0 2
CHO
CHEMBL613853
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 158.3 nM 6.8 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 32987134
Plasmodium falciparum IC50 = 158.3 nM 6.8 Antiplasmodial activity against Plasmodium falciparum NF54 33989911
Plasmodium falciparum IC50 = 384.0 nM 6.42 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 32987134
Plasmodium falciparum IC50 = 384.0 nM 6.42 Antiplasmodial activity against Plasmodium falciparum DD2 33989911
Leishmania major IC50 = 3470.0 nM 5.46 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 32987134
Leishmania donovani IC50 = 3540.0 nM 5.45 Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... 32987134
Leishmania donovani IC50 = 4160.0 nM 5.38 Antileishmanial activity against Leishmania donovani 1S promastigotes assessed a... 32987134
CHO IC50 = 5600.0 nM 5.25 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
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