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Compound Detail

CHEMBL4796828

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Br.CC1(C)N=C(N)N=C(N)N1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796828
Phase Preclinical
Structure Type MOL
InChI Key DXLHVUWTYDZAFO-UHFFFAOYSA-N
Parent Compound CHEMBL1852675
Active Moiety CHEMBL1852675
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
0.80
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18BrN5O
MW 328.21
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.05

Activity Summary

Ki 6 meas. best 9.4
IC50 4 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.4 8.065 0.4 6
Plasmodium falciparum
CHEMBL364
 IC50 5.75 5.2475 1800.0 4

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 = 2.8 nM 8.55 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 5.9 nM 8.23 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 30.0 nM 7.52 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 45.0 nM 7.35 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 46.0 nM 7.34 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 1800.0 nM 5.75 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 2670.0 nM 5.57 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 4500.0 nM 5.35 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 47600.0 nM 4.32 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