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Compound Detail

CHEMBL426

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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426
Phase Preclinical
Structure Type MOL
InChI Key FBOZXECLQNJBKD-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
0.27
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22N8O5
MW 454.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.53

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase-thymidylate synthase
CHEMBL5229
 IC50 8.0 8.0 10.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 7.52 7.52 30.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 IC50 7.52 7.52 30.0 1
Pteridine reductase, putative
CHEMBL5228
 IC50 7.3 7.3 50.0 1
Pteridine reductase 1
CHEMBL6194
 IC50 5.53 5.53 2950.0 1
Polyadenylate-binding protein 1
CHEMBL1293286
 IC50 4.38 4.33 41600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase-thymidylate synthase IC50 = 10.0 nM 8.0 Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co... 35675511
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30.0 nM 7.52 Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli... 35675511
Dihydrofolate reductase IC50 = 30.0 nM 7.52 Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) ce... 35675511
Pteridine reductase, putative IC50 = 50.0 nM 7.3 Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ... 35675511
Pteridine reductase 1 IC50 = 2950.0 nM 5.53 Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL... 35675511
Polyadenylate-binding protein 1 IC50 = 41600.0 nM 4.38 PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetyla... -
Polyadenylate-binding protein 1 IC50 = 52100.0 nM 4.28 PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA... -

Literature References

PubMed DOI Target Context # Activities
35675511 10.1021/acs.jmedchem.2c00232 ADMET 4
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
35675511 10.1021/acs.jmedchem.2c00232 Pteridine reductase, putative 1
35675511 10.1021/acs.jmedchem.2c00232 Pteridine reductase 1 1
35675511 10.1021/acs.jmedchem.2c00232 Dihydrofolate reductase-thymidylate synthase 1
35675511 10.1021/acs.jmedchem.2c00232 Bifunctional dihydrofolate reductase-thymidylate synthase 1
35675511 10.1021/acs.jmedchem.2c00232 Dihydrofolate reductase 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine