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Compound Detail

CHEMBL4517488

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O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517488
Phase Preclinical
Structure Type MOL
InChI Key ILBXHMLHMLGBPH-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
5.61
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19ClN2O
MW 386.88
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.79

Activity Summary

IC50 4 meas. best 7.22
EC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.22 6.4275 60.0 4
Plasmodium falciparum
CHEMBL364
 EC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 60.0 nM 7.22 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 560.0 nM 6.25 Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane as... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 741.0 nM 6.13 Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoec... 27280693
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 784.0 nM 6.11 Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in pheo... 27280693
Plasmodium falciparum EC50 = 2500.0 nM 5.6 Antiplasmodial activity against chloroquine, pyrimethamine and mefloquine-resist... 35300082

Literature References

PubMed DOI Target Context # Activities
27280693 10.1021/acs.jmedchem.6b00035 Broad substrate specificity ATP-binding cassette transporter ABCG2 10
27280693 10.1021/acs.jmedchem.6b00035 MDCK-II 2
27280693 10.1021/acs.jmedchem.6b00035 Unchecked 2
27280693 10.1021/acs.jmedchem.6b00035 ATP-dependent translocase ABCB1 1
35300082 10.1021/acsmedchemlett.1c00697 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine