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Compound Detail

CHEMBL4786930

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Br.Cc1ccc(S(=O)(=O)NCCON2C(N)=NC(N)=NC2(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786930
Phase Preclinical
Structure Type MOL
InChI Key KGOUTIFKGPXWEW-UHFFFAOYSA-N
Parent Compound CHEMBL4803596
Active Moiety CHEMBL4803596
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
-0.11
ALogP
8
HBA
3
HBD
135.4
PSA (Ų)
0.61
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 C14H23BrN6O3S
MW 435.35
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.89

Activity Summary

IC50 6 meas. best 5.7
Ki 6 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.74 7.4883 1.8 6
Plasmodium falciparum
CHEMBL364
 IC50 5.7 4.7533 2000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.8 nM 8.74 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 6.4 nM 8.19 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 10.2 nM 7.99 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 139.0 nM 6.86 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 229.0 nM 6.64 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 308.0 nM 6.51 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 2000.0 nM 5.7 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 9700.0 nM 5.01 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 18700.0 nM 4.73 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Plasmodium falciparum IC50 = 21500.0 nM 4.67 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 62200.0 nM 4.21 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Plasmodium falciparum IC50 = 63300.0 nM 4.2 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