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Compound Detail

CHEMBL4781162

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Br.CC1N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781162
Phase Preclinical
Structure Type MOL
InChI Key VLUCKFKOXGHRKR-UHFFFAOYSA-N
Parent Compound CHEMBL4803349
Active Moiety CHEMBL4803349
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

311.8
MW (Da)
1.33
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.77
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 C13H19BrClN5O2
MW 392.69
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.53

Activity Summary

Ki 7 meas. best 9.4
IC50 5 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.4 8.985 0.4 6
Plasmodium falciparum
CHEMBL364
 IC50 7.54 6.898 29.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.4 nM 9.4 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 0.7 nM 9.15 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 0.9 nM 9.05 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 1.4 nM 8.85 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 1.8 nM 8.74 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 1.9 nM 8.72 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 29.0 nM 7.54 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 380.0 nM 6.42 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 820.0 nM 6.09 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 9
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