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Compound Detail

CHEMBL140705

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COc1ccccc1Nc1ccc2nc(N)nc(N)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140705
Phase Preclinical
Structure Type MOL
InChI Key NYQPOZAOUVSDPK-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
1.94
ALogP
7
HBA
3
HBD
112.0
PSA (Ų)
0.67
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 C14H14N6O
MW 282.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.92

Activity Summary

IC50 9 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 6.58 6.58 260.0 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.34 6.34 460.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.06 5.06 8700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 260.0 nM 6.58 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 9804692
Dihydrofolate reductase IC50 = 260.0 nM 6.58 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 260.02 nM 6.58 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 460.0 nM 6.34 Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondi... 9804692
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 460.0 nM 6.34 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 460.04 nM 6.34 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 8700.0 nM 5.06 Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis car... 9804692
Dihydrofolate reductase IC50 = 8700.0 nM 5.06 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 8709.64 nM 5.06 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9804692 10.1021/jm980206z Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
9804692 10.1021/jm980206z Bifunctional dihydrofolate reductase-thymidylate synthase 1
9804692 10.1021/jm980206z Dihydrofolate reductase; P. carinii vs rat 1
9804692 10.1021/jm980206z Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine