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Compound Detail

CHEMBL138786

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CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138786
Phase Preclinical
Structure Type MOL
InChI Key HXDBUCARQYSXML-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
7.84
ALogP
3
HBA
2
HBD
37.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25Cl2N3
MW 450.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

IC50 2 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.25 7.19 56.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 56.6 nM 7.25 In vitro inhibition of chloroquine-sensitive Plasmodium falciparum HB3 9046333
Plasmodium falciparum IC50 = 74.2 nM 7.13 In vitro inhibition of chloroquine-resistant Plasmodium falciparum K1 9046333

Literature References

PubMed DOI Target Context # Activities
9046333 10.1021/jm960370r Plasmodium falciparum 2
9046333 10.1021/jm960370r Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine