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Compound Detail

CHEMBL116637

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COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116637
Phase Preclinical
Structure Type MOL
InChI Key HNWYPMQIUVCRED-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
4
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 -0.79

Activity Summary

IC50 13 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.72 6.5625 190.0 4
Dihydrofolate reductase
CHEMBL1809
 IC50 6.39 6.39 410.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.89 5.89 1299.9 3
Dihydrofolate reductase
CHEMBL2902
 IC50 5.7 5.7 2000.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 5.31 5.31 4900.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 190.0 nM 6.72 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 190.0 nM 6.72 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 190.11 nM 6.72 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 410.0 nM 6.39 Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 810.0 nM 6.09 Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR... 9719595
Dihydrofolate reductase IC50 = 1300.0 nM 5.89 Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR) 9719595
Dihydrofolate reductase IC50 = 1300.0 nM 5.89 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1299.87 nM 5.89 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2000.0 nM 5.7 Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei (lc... 9719595
Dihydrofolate reductase IC50 = 4900.0 nM 5.31 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (p... 9719595
Dihydrofolate reductase IC50 = 4900.0 nM 5.31 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 4900.04 nM 5.31 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 27000.0 nM 4.57 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

Data from ChEMBL 36 via Core Engine