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Compound Detail

CHEMBL4796443

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Br.CC1(C)N=C(N)N=C(N)N1OCCOc1cc(Cl)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796443
Phase Preclinical
Structure Type MOL
InChI Key UJNAZRPOMSKSPP-UHFFFAOYSA-N
Parent Compound CHEMBL128718
Active Moiety CHEMBL128718
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.7
MW (Da)
2.64
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17BrCl3N5O2
MW 461.58
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.56

Activity Summary

Ki 6 meas. best 9.0
IC50 5 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.0 8.425 1.0 6
Plasmodium falciparum
CHEMBL364
 IC50 6.31 5.674 490.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.0 nM 9.0 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 1.2 nM 8.92 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 2.2 nM 8.66 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 6.1 nM 8.21 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 11.0 nM 7.96 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 16.0 nM 7.8 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Plasmodium falciparum IC50 = 490.0 nM 6.31 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 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 = 3010.0 nM 5.52 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 3300.0 nM 5.48 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 11500.0 nM 4.94 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