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Compound Detail

CHEMBL4784738

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Br.CC1(C)N=C(N)N=C(N)N1OCCCNc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784738
Phase Preclinical
Structure Type MOL
InChI Key FYPDXRLADDZBNS-UHFFFAOYSA-N
Parent Compound CHEMBL4803474
Active Moiety CHEMBL4803474
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

359.3
MW (Da)
2.41
ALogP
7
HBA
3
HBD
101.3
PSA (Ų)
0.68
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 C14H21BrCl2N6O
MW 440.17
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.79

Activity Summary

Ki 7 meas. best 9.1
IC50 6 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.1 8.7733 0.8 6
Plasmodium falciparum
CHEMBL364
 IC50 8.35 7.2083 4.5 6
Dihydrofolate reductase
CHEMBL202
 Ki 4.32 4.32 48400.0 1

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 C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 0.9 nM 9.05 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 1.2 nM 8.92 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 1.4 nM 8.85 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 3.7 nM 8.43 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 4.5 nM 8.35 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Unchecked Ki = 5.1 nM 8.29 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Plasmodium falciparum IC50 = 17.0 nM 7.77 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Plasmodium falciparum IC50 = 45.0 nM 7.35 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 58.0 nM 7.24 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 390.0 nM 6.41 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 740.0 nM 6.13 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Dihydrofolate reductase Ki = 48400.0 nM 4.32 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