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Compound Detail

CHEMBL1085371

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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085371
Phase Preclinical
Structure Type MOL
InChI Key QGMFKGFHTXZZHX-GIGQVBGESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

337.8
MW (Da)
3.55
ALogP
2
HBA
3
HBD
56.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN3O
MW 337.81
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.20

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.35 6.35 444.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 444.0 nM 6.35 Antimalarial activity against drug-sensitive Plasmodium falciparum NF54 infected... 20568778
Plasmodium falciparum IC50 = 444.0 nM 6.35 Antimalarial activity against Plasmodium falciparum NF54 34058709

Literature References

PubMed DOI Target Context # Activities
20568778 10.1021/jm100410f Plasmodium falciparum 1
34058709 10.1016/j.ejmech.2021.113536 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine