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Compound Detail

CHEMBL4858906

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CC(C)(C)NCc1cc(Cl)cc(Nc2nc3cc(F)c(F)cc3[nH]2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858906
Phase Preclinical
Structure Type MOL
InChI Key HGDVYPYYGOCANU-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.8
MW (Da)
4.83
ALogP
4
HBA
4
HBD
73.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClF2N4O
MW 380.83
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.58 6.43 260.0 2
CHO
CHEMBL613853
 IC50 4.4 4.4 39740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 260.0 nM 6.58 Antimalarial activity against asexual blood stage drug-sensitive Plasmodium falc... 33844521
Plasmodium falciparum IC50 = 530.0 nM 6.28 Antimalarial activity against asexual blood stage multi drug-resistant Plasmodiu... 33844521
CHO IC50 = 39740.0 nM 4.4 Cytotoxicity against CHO cells assessed as inhibition of cell viability by MTT a... 33844521

Literature References

PubMed DOI Target Context # Activities
33844521 10.1021/acs.jmedchem.1c00354 Plasmodium falciparum 6
33844521 10.1021/acs.jmedchem.1c00354 Unchecked 1
33844521 10.1021/acs.jmedchem.1c00354 CHO 1
33844521 10.1021/acs.jmedchem.1c00354 ADMET 1

Data from ChEMBL 36 via Core Engine