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Compound Detail

CHEMBL4779476

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Br.CC1(C)N=C(N)N=C(N)N1OCCCNS(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779476
Phase Preclinical
Structure Type MOL
InChI Key AGAYKSVCMCNIGL-UHFFFAOYSA-N
Parent Compound CHEMBL4803335
Active Moiety CHEMBL4803335
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
-0.03
ALogP
8
HBA
3
HBD
135.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H23BrN6O3S
MW 435.35
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.80

Activity Summary

IC50 6 meas. best 7.29
Ki 6 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.1 7.785 0.8 6
Plasmodium falciparum
CHEMBL364
 IC50 7.29 5.23 51.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.8 nM 9.1 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 4.3 nM 8.37 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 10.0 nM 8.0 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Plasmodium falciparum IC50 = 51.0 nM 7.29 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Unchecked Ki = 51.0 nM 7.29 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 61.0 nM 7.21 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 184.0 nM 6.74 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Plasmodium falciparum IC50 = 2200.0 nM 5.66 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Plasmodium falciparum IC50 = 5400.0 nM 5.27 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 15200.0 nM 4.82 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 61900.0 nM 4.21 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Plasmodium falciparum IC50 = 73400.0 nM 4.13 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