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Compound Detail

CHEMBL4799272

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Br.CN(CCCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799272
Phase Preclinical
Structure Type MOL
InChI Key DOGGAKYCBOMNPW-UHFFFAOYSA-N
Parent Compound CHEMBL4804124
Active Moiety CHEMBL4804124
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

373.3
MW (Da)
2.43
ALogP
7
HBA
2
HBD
92.5
PSA (Ų)
0.75
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 C15H23BrCl2N6O
MW 454.20
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.89

Activity Summary

Ki 7 meas. best 9.0
IC50 6 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.28 7.544 0.5 5
Unchecked
CHEMBL612545
 Ki 9.0 8.6933 1.0 6
Vero
CHEMBL391
 IC50 4.48 4.48 33300.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 4.41 4.41 39100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.52 nM 9.28 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Unchecked Ki = 1.0 nM 9.0 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 1.3 nM 8.89 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 1.5 nM 8.82 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 2.3 nM 8.64 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 3.9 nM 8.41 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 4.0 nM 8.4 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 28.0 nM 7.55 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 32.0 nM 7.5 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 140.0 nM 6.85 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 290.0 nM 6.54 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Vero IC50 = 33300.0 nM 4.48 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 32294614
Dihydrofolate reductase Ki = 39100.0 nM 4.41 Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substra... 32294614

Literature References

PubMed DOI Target Context # Activities
32294614 10.1016/j.ejmech.2020.112263 Unchecked 9
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