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Compound Detail

CHEMBL145528

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COc1ccc(CCc2cnc3nc(N)nc(N)c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145528
Phase Preclinical
Structure Type MOL
InChI Key SJUSTHFZNREMSJ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
1.98
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N5O
MW 295.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.37

Activity Summary

IC50 9 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.6 6.6 250.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.58 6.58 260.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.54 6.54 290.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 250.0 nM 6.6 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 9046337
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 250.0 nM 6.6 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 250.03 nM 6.6 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 260.0 nM 6.58 Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl) 9046337
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
Dihydrofolate reductase IC50 = 290.0 nM 6.54 Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carin... 9046337
Dihydrofolate reductase IC50 = 290.0 nM 6.54 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 290.0 nM 6.54 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