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Compound Detail

CHEMBL4793581

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Br.CN(CCCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793581
Phase Preclinical
Structure Type MOL
InChI Key NKZJGXCVFZCLDB-UHFFFAOYSA-N
Parent Compound CHEMBL4803965
Active Moiety CHEMBL4803965
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.8
MW (Da)
1.78
ALogP
7
HBA
2
HBD
92.5
PSA (Ų)
0.77
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 C15H24BrClN6O
MW 419.76
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.80

Activity Summary

IC50 7 meas. best 8.77
Ki 7 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.85 8.6883 1.4 6
Plasmodium falciparum
CHEMBL364
 IC50 8.77 7.5567 1.7 6
Dihydrofolate reductase
CHEMBL202
 Ki 4.48 4.48 33200.0 1
Vero
CHEMBL391
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.4 nM 8.85 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 1.5 nM 8.82 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
Plasmodium falciparum IC50 = 1.7 nM 8.77 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Unchecked Ki = 2.0 nM 8.7 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Plasmodium falciparum IC50 = 3.2 nM 8.49 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Unchecked Ki = 3.4 nM 8.47 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 3.4 nM 8.47 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Plasmodium falciparum IC50 = 24.0 nM 7.62 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 49.0 nM 7.31 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 170.0 nM 6.77 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 420.0 nM 6.38 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Dihydrofolate reductase Ki = 33200.0 nM 4.48 Inhibition of human DHFR expressed in Escherichia coli BL21 using DHF as substra... 32294614
Vero IC50 = 45000.0 nM 4.35 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 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