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Compound Detail

CHEMBL4795771

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Br.CC1(C)N=C(N)N=C(N)N1OCCCSc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795771
Phase Preclinical
Structure Type MOL
InChI Key ODIBYQRFHHCMIY-UHFFFAOYSA-N
Parent Compound CHEMBL4803974
Active Moiety CHEMBL4803974
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 -0.86

Activity Summary

IC50 7 meas. best 8.89
Ki 7 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.15 8.9867 0.7 6
Plasmodium falciparum
CHEMBL364
 IC50 8.89 8.0583 1.3 6
Vero
CHEMBL391
 IC50 5.41 5.41 3900.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 4.62 4.62 23700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.7 nM 9.15 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
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 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
Plasmodium falciparum IC50 = 1.3 nM 8.89 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 32294614
Plasmodium falciparum IC50 = 2.4 nM 8.62 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
Plasmodium falciparum IC50 = 5.5 nM 8.26 Antimalarial activity against Plasmodium falciparum K1CB1 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 8.1 nM 8.09 Antimalarial activity against Plasmodium falciparum W2 harboring DHFR N51I/C59R/... 32294614
Plasmodium falciparum IC50 = 42.0 nM 7.38 Antimalarial activity against Plasmodium falciparum CsI-2 harboring DHFR C59R/S1... 32294614
Plasmodium falciparum IC50 = 77.0 nM 7.11 Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59... 32294614
Vero IC50 = 3900.0 nM 5.41 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 32294614
Dihydrofolate reductase Ki = 23700.0 nM 4.62 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