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Compound Detail

CHEMBL113816

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COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113816
Phase Preclinical
Structure Type MOL
InChI Key KPUKMCAOBYZDQE-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.45
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O2
MW 339.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.98

Activity Summary

IC50 13 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 8.55 8.55 2.8 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.33 8.105 4.7 4
Dihydrofolate reductase
CHEMBL2363
 IC50 8.09 8.09 8.2 3
Dihydrofolate reductase
CHEMBL202
 IC50 7.96 7.96 11.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 7.63 7.6233 23.3 3
Dihydrofolate reductase
CHEMBL2902
 IC50 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 2.8 nM 8.55 Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 4.7 nM 8.33 Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR... 9719595
Dihydrofolate reductase IC50 = 8.2 nM 8.09 Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR) 9719595
Dihydrofolate reductase IC50 = 8.2 nM 8.09 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 8.2 nM 8.09 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 9.3 nM 8.03 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 9.3 nM 8.03 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 9.29 nM 8.03 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 11.0 nM 7.96 Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHF... 9719595
Dihydrofolate reductase IC50 = 23.31 nM 7.63 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 23.8 nM 7.62 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (p... 9719595
Dihydrofolate reductase IC50 = 23.8 nM 7.62 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 37.0 nM 7.43 Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei ( l... 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