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Compound Detail

CHEMBL4800362

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Br.NC1=NC(c2ccccc2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800362
Phase Preclinical
Structure Type MOL
InChI Key BRACHKTXHVLZPJ-UHFFFAOYSA-N
Parent Compound CHEMBL4804129
Active Moiety CHEMBL4804129
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

442.7
MW (Da)
3.99
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19BrCl3N5O2
MW 523.65
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

IC50 7 meas. best 8.49
Ki 6 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.52 9.082 0.3 5
Plasmodium falciparum
CHEMBL364
 IC50 8.49 7.3583 3.2 6
Vero
CHEMBL391
 IC50 4.6 4.6 25100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.3 nM 9.52 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 0.6 nM 9.22 Inhibition of Plasmodium falciparum DHFR using DHF as substrate by spectrophotom... 32294614
Unchecked Ki = 0.7 nM 9.15 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 1.6 nM 8.8 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 1.9 nM 8.72 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 3.2 nM 8.49 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Plasmodium falciparum IC50 = 5.1 nM 8.29 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 44.0 nM 7.36 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 60.0 nM 7.22 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 340.0 nM 6.47 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 480.0 nM 6.32 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Vero IC50 = 25100.0 nM 4.6 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 32294614

Literature References

PubMed DOI Target Context # Activities
32294614 10.1016/j.ejmech.2020.112263 Unchecked 8
32294614 10.1016/j.ejmech.2020.112263 Plasmodium falciparum 6
32294614 10.1016/j.ejmech.2020.112263 ADMET 3
32294614 10.1016/j.ejmech.2020.112263 Dihydrofolate reductase 1
32294614 10.1016/j.ejmech.2020.112263 Vero 1

Data from ChEMBL 36 via Core Engine