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Compound Detail

CHEMBL49454

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C#CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49454
Phase Preclinical
Structure Type MOL
InChI Key HWTHGASACLWVQR-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.16
ALogP
9
HBA
2
HBD
121.6
PSA (Ų)
0.57
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 C21H24N6O3
MW 408.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.53

Activity Summary

IC50 9 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.11 8.11 7.7 3
Dihydrofolate reductase
CHEMBL2363
 IC50 7.93 7.93 11.8 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.27 7.27 53.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.7 nM 8.11 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.7 nM 8.11 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.7 nM 8.11 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 11.8 nM 7.93 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 11.8 nM 7.93 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 11.8 nM 7.93 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 53.5 nM 7.27 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii 7752201
Dihydrofolate reductase IC50 = 53.5 nM 7.27 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 53.46 nM 7.27 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
7752201 10.1021/jm00010a022 Dihydrofolate reductase 2
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