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Compound Detail

CHEMBL53693

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COc1cc(N(Cc2cnc3nc(N)nc(N)c3c2C)C(C)C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53693
Phase Preclinical
Structure Type MOL
InChI Key VXZIMTKDBAYSKD-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.94
ALogP
9
HBA
2
HBD
121.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N6O3
MW 412.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.49

Activity Summary

IC50 10 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.17 8.17 6.7 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.87 7.87 13.4 3
Dihydrofolate reductase
CHEMBL2363
 IC50 7.76 7.76 17.5 3
Dihydrofolate reductase
CHEMBL2902
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6.7 nM 8.17 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6.7 nM 8.17 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 6.7 nM 8.17 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 13.4 nM 7.87 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii 7752201
Dihydrofolate reductase IC50 = 13.4 nM 7.87 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 13.4 nM 7.87 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 17.5 nM 7.76 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 17.5 nM 7.76 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 17.5 nM 7.76 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 210.0 nM 6.68 Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei 7752201

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
7752201 10.1021/jm00010a022 Dihydrofolate reductase 3
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7752201 10.1021/jm00010a022 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; P. carinii vs rat 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine