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Compound Detail

CHEMBL113999

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COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113999
Phase Preclinical
Structure Type MOL
InChI Key YYJWQABXDCUJEF-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.43
ALogP
8
HBA
3
HBD
117.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O3
MW 355.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.71

Activity Summary

IC50 13 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.08 6.82 84.0 4
Dihydrofolate reductase
CHEMBL1809
 IC50 6.64 6.64 230.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 6.05 6.05 899.9 3
Dihydrofolate reductase
CHEMBL2902
 IC50 5.55 5.55 2800.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 5.17 5.17 6800.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 84.0 nM 7.08 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 84.0 nM 7.08 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 84.0 nM 7.08 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 230.0 nM 6.64 Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia... 9719595
Dihydrofolate reductase IC50 = 900.0 nM 6.05 Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR) 9719595
Dihydrofolate reductase IC50 = 900.0 nM 6.05 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 899.91 nM 6.05 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 920.0 nM 6.04 Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR... 9719595
Dihydrofolate reductase IC50 = 2800.0 nM 5.55 Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei (lc... 9719595
Dihydrofolate reductase IC50 = 6800.0 nM 5.17 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (p... 9719595
Dihydrofolate reductase IC50 = 6800.0 nM 5.17 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 6807.69 nM 5.17 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 23000.0 nM 4.64 Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHF... 9719595

Literature References

PubMed DOI Target Context # Activities
9719595 10.1021/jm980081y Dihydrofolate reductase 5
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9719595 10.1021/jm980081y Bifunctional dihydrofolate reductase-thymidylate synthase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine