Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4459902

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCc2ccccc2OCc2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459902
Phase Preclinical
Structure Type MOL
InChI Key GRCUZAVAMMAYAT-UHFFFAOYSA-N
Parent Compound CHEMBL4595587
Active Moiety CHEMBL4595587
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

430.9
MW (Da)
5.33
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24Cl2N4O
MW 467.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.71

Activity Summary

IC50 3 meas. best 6.4
Ki 3 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.19 8.85 0.6 2
Dihydrofolate reductase
CHEMBL202
 Ki 7.84 7.84 14.4 1
Vero
CHEMBL391
 IC50 6.4 6.4 400.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.71 5.515 1940.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.64 nM 9.19 Competitive inhibition of wild type Plasmodium falciparum dihydrofolate reductas... 31685330
Unchecked Ki = 3.06 nM 8.51 Competitive inhibition of Plasmodium falciparum dihydrofolate reductase N51I/C59... 31685330
Dihydrofolate reductase Ki = 14.36 nM 7.84 Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in ... 31685330
Vero IC50 = 400.0 nM 6.4 Cytotoxicity against African green monkey Vero cells by sulforhodamine B assay 31685330
Plasmodium falciparum IC50 = 1940.0 nM 5.71 Antimalarial activity against Plasmodium falciparum TM4/8.2 infected in human er... 31685330
Plasmodium falciparum IC50 = 4810.0 nM 5.32 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