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Compound Detail

CHEMBL4799632

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Br.CC1(C)N=C(N)N=C(N)N1OCCCN(Cc1ccccc1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799632
Phase Preclinical
Structure Type MOL
InChI Key XELALQZSZTWFHR-UHFFFAOYSA-N
Parent Compound CHEMBL4804121
Active Moiety CHEMBL4804121
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.69
ALogP
7
HBA
2
HBD
92.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31BrN6O
MW 475.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.47

Activity Summary

IC50 6 meas. best 7.66
Ki 6 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.82 8.475 1.5 6
Plasmodium falciparum
CHEMBL364
 IC50 7.66 6.5983 22.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.5 nM 8.82 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 2.9 nM 8.54 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 3.1 nM 8.51 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 3.1 nM 8.51 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 5.4 nM 8.27 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 6.3 nM 8.2 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 22.0 nM 7.66 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 25.0 nM 7.6 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Plasmodium falciparum IC50 = 350.0 nM 6.46 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 500.0 nM 6.3 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 500.0 nM 6.3 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