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Compound Detail

CHEMBL299927

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COc1cc(N2CCC3c4c(N)nc(N)nc4NCC3C2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299927
Phase Preclinical
Structure Type MOL
InChI Key DUKSWTDASFETGZ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
1.70
ALogP
9
HBA
3
HBD
120.8
PSA (Ų)
0.72
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 C19H26N6O3
MW 386.46
Aromatic Rings 2
Heavy Atoms 28

Activity Summary

IC50 9 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 6.8 6.8 160.0 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.54 6.54 290.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.66 5.66 2199.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 160.0 nM 6.8 Inhibitory concentration against Rat liver Dihydrofolate reductase 9191971
Dihydrofolate reductase IC50 = 160.0 nM 6.8 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 159.99 nM 6.8 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 290.0 nM 6.54 Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase 9191971
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 290.0 nM 6.54 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 290.0 nM 6.54 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2200.0 nM 5.66 Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase 9191971
Dihydrofolate reductase IC50 = 2200.0 nM 5.66 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2199.89 nM 5.66 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9191971 10.1021/jm960693n Dihydrofolate reductase 2
9191971 10.1021/jm960693n Unchecked 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
9191971 10.1021/jm960693n Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine