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

CHEMBL121433

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
CN(CC1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121433
Phase Preclinical
Structure Type MOL
InChI Key SWRZVDTZHDWPDS-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
3.19
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19Cl2N5
MW 352.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.90

Activity Summary

IC50 9 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.68 7.68 21.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 7.47 7.47 34.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.61 6.61 246.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21.0 nM 7.68 Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gon... 7658454
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21.0 nM 7.68 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21.0 nM 7.68 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 34.0 nM 7.47 Inhibitory activity against purified dihydrofolate reductase from rat 7658454
Dihydrofolate reductase IC50 = 34.0 nM 7.47 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 34.0 nM 7.47 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 246.0 nM 6.61 Inhibitory activity against purified dihydrofolate reductase from Pneumocystis c... 7658454
Dihydrofolate reductase IC50 = 246.0 nM 6.61 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 245.98 nM 6.61 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
7658454 10.1021/jm00018a027 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7658454 10.1021/jm00018a027 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7658454 10.1021/jm00018a027 Dihydrofolate reductase; P. carinii vs rat 1
7658454 10.1021/jm00018a027 Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine