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Compound Detail

CHEMBL4798754

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Br.NC1=NC(c2ccccc2)N(OCCCc2ccccc2)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798754
Phase Preclinical
Structure Type MOL
InChI Key FIDOQHDVPOUIRA-UHFFFAOYSA-N
Parent Compound CHEMBL4804112
Active Moiety CHEMBL4804112
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.19
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.80
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 C18H22BrN5O
MW 404.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.13

Activity Summary

IC50 6 meas. best 9.28
Ki 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.28 6.8767 0.5 6
Unchecked
CHEMBL612545
 Ki 9.22 8.6683 0.6 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.52 nM 9.28 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Unchecked Ki = 0.6 nM 9.22 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 0.9 nM 9.05 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 2.2 nM 8.66 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 3.2 nM 8.49 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 3.6 nM 8.44 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 7.0 nM 8.15 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 130.0 nM 6.89 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 190.0 nM 6.72 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 4500.0 nM 5.35 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 4800.0 nM 5.32 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 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