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Compound Detail

CHEMBL145068

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COc1ccc(CCc2cnc3nc(N)nc(N)c3c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145068
Phase Preclinical
Structure Type MOL
InChI Key UITWIOYIFWIKKK-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
1.99
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O2
MW 325.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.23

Activity Summary

IC50 9 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.7 6.7 200.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.21 6.21 610.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.85 5.85 1399.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 200.0 nM 6.7 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 9046337
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 200.0 nM 6.7 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 199.99 nM 6.7 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 610.0 nM 6.21 Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl) 9046337
Dihydrofolate reductase IC50 = 610.0 nM 6.21 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 609.96 nM 6.21 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1400.0 nM 5.85 Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carin... 9046337
Dihydrofolate reductase IC50 = 1400.0 nM 5.85 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1399.59 nM 5.85 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9046337 10.1021/jm9606913 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
9046337 10.1021/jm9606913 Bifunctional dihydrofolate reductase-thymidylate synthase 1
9046337 10.1021/jm9606913 Dihydrofolate reductase; P. carinii vs rat 1
9046337 10.1021/jm9606913 Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine