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Compound Detail

CHEMBL4437388

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Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCCOc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437388
Phase Preclinical
Structure Type MOL
InChI Key STBQYXFKQZWGQL-UHFFFAOYSA-N
Parent Compound CHEMBL4596325
Active Moiety CHEMBL4596325
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
4.75
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24Cl2N4O
MW 419.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.73

Activity Summary

IC50 3 meas. best 6.37
Ki 3 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.26 8.875 0.6 2
Dihydrofolate reductase
CHEMBL202
 Ki 7.74 7.74 18.4 1
Plasmodium falciparum
CHEMBL364
 IC50 6.37 5.705 430.0 2
Vero
CHEMBL391
 IC50 5.14 5.14 7210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.55 nM 9.26 Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas... 31685330
Unchecked Ki = 3.2 nM 8.49 Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59... 31685330
Dihydrofolate reductase Ki = 18.41 nM 7.74 Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ... 31685330
Plasmodium falciparum IC50 = 430.0 nM 6.37 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 31685330
Vero IC50 = 7210.0 nM 5.14 Cytotoxicity against African green monkey Vero cells by sulforhodamine B assay 31685330
Plasmodium falciparum IC50 = 9170.0 nM 5.04 Antimalarial activity against pyrimethamine-resistant Plasmodium falciparum V1/S... 31685330

Literature References

PubMed DOI Target Context # Activities
31685330 10.1016/j.bmc.2019.115158 Unchecked 9
31685330 10.1016/j.bmc.2019.115158 Plasmodium falciparum 4
31685330 10.1016/j.bmc.2019.115158 Dihydrofolate reductase 1
31685330 10.1016/j.bmc.2019.115158 Vero 1

Data from ChEMBL 36 via Core Engine