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Compound Detail

CHEMBL4798412

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NC1=NC(c2ccccc2)N(CCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798412
Phase Preclinical
Structure Type MOL
InChI Key LTHGHQBJNWBHOZ-UHFFFAOYSA-N
Parent Compound CHEMBL4804038
Active Moiety CHEMBL4804038
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.7
MW (Da)
4.06
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19Cl3F3N5O3
MW 540.76
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.78

Activity Summary

IC50 6 meas. best 7.75
Ki 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.92 8.47 1.2 6
Plasmodium falciparum
CHEMBL364
 IC50 7.75 6.0233 18.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.2 nM 8.92 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 2.1 nM 8.68 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 2.6 nM 8.59 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 5.6 nM 8.25 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 5.7 nM 8.24 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 7.3 nM 8.14 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 18.0 nM 7.75 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Plasmodium falciparum IC50 = 750.0 nM 6.12 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 2300.0 nM 5.64 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 2600.0 nM 5.58 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Plasmodium falciparum IC50 = 2900.0 nM 5.54 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 3100.0 nM 5.51 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614

Literature References

PubMed DOI Target Context # Activities
32294614 10.1016/j.ejmech.2020.112263 Unchecked 6
32294614 10.1016/j.ejmech.2020.112263 Plasmodium falciparum 6

Data from ChEMBL 36 via Core Engine