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Compound Detail

CHEMBL55179

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COc1cc(NCc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55179
Phase Preclinical
Structure Type MOL
InChI Key ASYMVCBDRFSMND-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
1.83
ALogP
9
HBA
3
HBD
130.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O3
MW 356.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.57

Activity Summary

IC50 13 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.4 7.3225 40.0 4
Dihydrofolate reductase
CHEMBL2363
 IC50 6.7 6.655 200.0 4
Dihydrofolate reductase
CHEMBL1926
 IC50 5.7 5.66 1999.9 3
Dihydrofolate reductase
CHEMBL2576
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 40.0 nM 7.4 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. 8627607
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 40.0 nM 7.4 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 39.99 nM 7.4 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 82.0 nM 7.09 Concentration inhibiting Toxoplasma gondii dihydrofolate reductase 7629801
Dihydrofolate reductase IC50 = 200.0 nM 6.7 Inhibitory activity against rat liver dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 200.0 nM 6.7 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 199.99 nM 6.7 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 300.0 nM 6.52 Concentration inhibiting rat liver dihydrofolate reductase. 7629801
Dihydrofolate reductase IC50 = 2000.0 nM 5.7 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 2000.0 nM 5.7 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1999.86 nM 5.7 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2600.0 nM 5.58 Concentration inhibiting Pneumocystis carinii dihydrofolate reductase 7629801

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8627607 10.1021/jm950918e Dihydrofolate reductase 2
7629801 10.1021/jm00014a014 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8627607 10.1021/jm950918e Bifunctional dihydrofolate reductase-thymidylate synthase 1
8627607 10.1021/jm950918e Unchecked 1
8627607 10.1021/jm950918e Dihydrofolate reductase; T. gondii vs rat 1
7629801 10.1021/jm00014a014 Bifunctional dihydrofolate reductase-thymidylate synthase 1
20185316 10.1016/j.bmc.2010.01.068 Cryptosporidium parvum 1

Data from ChEMBL 36 via Core Engine