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Compound Detail

CHEMBL4791022

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Br.CC1(C)N=C(N)N=C(N)N1OCCCNC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4791022
Phase Preclinical
Structure Type MOL
InChI Key IMORQYMDFHKJKA-UHFFFAOYSA-N
Parent Compound CHEMBL4803826
Active Moiety CHEMBL4803826
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
0.42
ALogP
7
HBA
3
HBD
118.3
PSA (Ų)
0.66
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 C15H23BrN6O2
MW 399.29
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.45

Activity Summary

IC50 6 meas. best 7.54
Ki 6 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.85 8.3133 1.4 6
Plasmodium falciparum
CHEMBL364
 IC50 7.54 6.5183 29.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.4 nM 8.85 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 2.6 nM 8.59 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 2.6 nM 8.59 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 6.9 nM 8.16 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 13.8 nM 7.86 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 14.7 nM 7.83 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 TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 40.0 nM 7.4 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 2400.0 nM 5.62 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 5400.0 nM 5.27 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