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Compound Detail

CHEMBL4778245

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Br.CC1(C)N=C(N)N=C(N)N1OCCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778245
Phase Preclinical
Structure Type MOL
InChI Key ZAEUEMLTMHZEJV-UHFFFAOYSA-N
Parent Compound CHEMBL4802333
Active Moiety CHEMBL4802333
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
1.62
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.78
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 C15H24BrN5O
MW 370.30
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.10

Activity Summary

IC50 7 meas. best 8.43
Ki 7 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.52 8.935 0.3 6
Plasmodium falciparum
CHEMBL364
 IC50 8.43 7.3917 3.7 6
Vero
CHEMBL391
 IC50 4.57 4.57 27100.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 4.38 4.38 41700.0 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 expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 0.7 nM 9.15 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 0.7 nM 9.15 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Unchecked Ki = 2.0 nM 8.7 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 2.2 nM 8.66 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Plasmodium falciparum IC50 = 3.7 nM 8.43 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Unchecked Ki = 3.7 nM 8.43 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Plasmodium falciparum IC50 = 31.0 nM 7.51 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 33.0 nM 7.48 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 44.0 nM 7.36 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 46.0 nM 7.34 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 590.0 nM 6.23 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Vero IC50 = 27100.0 nM 4.57 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 32294614
Dihydrofolate reductase Ki = 41700.0 nM 4.38 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