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Compound Detail

CHEMBL4798400

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Br.CC1(C)N=C(N)N=C(N)N1OCCCSc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798400
Phase Preclinical
Structure Type MOL
InChI Key QDDUYYPVDXJUPP-UHFFFAOYSA-N
Parent Compound CHEMBL4804023
Active Moiety CHEMBL4804023
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

341.9
MW (Da)
2.43
ALogP
7
HBA
2
HBD
89.2
PSA (Ų)
0.61
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 C14H21BrClN5OS
MW 422.78
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.82

Activity Summary

IC50 7 meas. best 9.32
Ki 7 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.32 8.5167 0.5 6
Unchecked
CHEMBL612545
 Ki 9.22 9.0167 0.6 6
Vero
CHEMBL391
 IC50 4.84 4.84 14600.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 4.68 4.68 21100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.48 nM 9.32 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Unchecked Ki = 0.6 nM 9.22 Inhibition of Plasmodium falciparum DHFR expressed in Escherichia coli BL21 usin... 32294614
Unchecked Ki = 0.7 nM 9.15 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N mutant expressed in Esc... 32294614
Plasmodium falciparum IC50 = 0.73 nM 9.14 Antimalarial activity against Plasmodium falciparum T9/94 RC17 harboring DHFR A1... 32294614
Unchecked Ki = 0.9 nM 9.05 Inhibition of Plasmodium falciparum DHFR C59R/S108N/I164L mutant expressed in Es... 32294614
Unchecked Ki = 1.0 nM 9.0 Inhibition of Plasmodium falciparum DHFR N51I/C59R/S108N/I164L mutant expressed ... 32294614
Unchecked Ki = 1.1 nM 8.96 Inhibition of Plasmodium falciparum DHFR C59R/S108T mutant expressed in Escheric... 32294614
Unchecked Ki = 1.9 nM 8.72 Inhibition of Plasmodium falciparum DHFR A16V/S108T mutant expressed in Escheric... 32294614
Plasmodium falciparum IC50 = 3.3 nM 8.48 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 3.6 nM 8.44 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 4.4 nM 8.36 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 44.0 nM 7.36 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Vero IC50 = 14600.0 nM 4.84 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 32294614
Dihydrofolate reductase Ki = 21100.0 nM 4.68 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