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Compound Detail

CHEMBL4780298

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Br.CC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780298
Phase Preclinical
Structure Type MOL
InChI Key VGRFXDLWSAJZIK-UHFFFAOYSA-N
Parent Compound CHEMBL4803323
Active Moiety CHEMBL4803323
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.7
MW (Da)
2.64
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.58
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 C13H17BrCl3N5O2
MW 461.57
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.55

Activity Summary

IC50 7 meas. best 9.49
Ki 6 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.52 9.348 0.3 5
Plasmodium falciparum
CHEMBL364
 IC50 9.49 7.8583 0.3 6
Dihydrofolate reductase
CHEMBL202
 Ki 4.62 4.62 23700.0 1
Vero
CHEMBL391
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.3 nM 9.52 Inhibition of Plasmodium falciparum DHFR using DHF as substrate by spectrophotom... 32294614
Plasmodium falciparum IC50 = 0.32 nM 9.49 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Unchecked Ki = 0.4 nM 9.4 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 0.5 nM 9.3 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 0.5 nM 9.3 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 0.6 nM 9.22 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Plasmodium falciparum IC50 = 2.3 nM 8.64 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 19.0 nM 7.72 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 35.0 nM 7.46 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 48.0 nM 7.32 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 300.0 nM 6.52 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Dihydrofolate reductase Ki = 23700.0 nM 4.62 Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substra... 32294614
Vero IC50 = 46000.0 nM 4.34 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 32294614

Literature References

PubMed DOI Target Context # Activities
32294614 10.1016/j.ejmech.2020.112263 Unchecked 8
32294614 10.1016/j.ejmech.2020.112263 Plasmodium falciparum 6
32294614 10.1016/j.ejmech.2020.112263 ADMET 3
32294614 10.1016/j.ejmech.2020.112263 Dihydrofolate reductase 1
32294614 10.1016/j.ejmech.2020.112263 Vero 1

Data from ChEMBL 36 via Core Engine