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Compound Detail

CHEMBL7488

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COc1cc(NCC2CCc3nc(N)nc(N)c3C2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7488
Phase Preclinical
Structure Type MOL
InChI Key OUUUTANMTDKIPT-UHFFFAOYSA-N
3
Targets
18
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
1.88
ALogP
8
HBA
3
HBD
117.5
PSA (Ų)
0.72
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 C18H25N5O3
MW 359.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.06

Activity Summary

IC50 18 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.27 7.27 54.0 6
Dihydrofolate reductase
CHEMBL2363
 IC50 6.54 6.54 290.0 6
Dihydrofolate reductase
CHEMBL1926
 IC50 5.34 5.34 4600.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 54.0 nM 7.27 The ability to inhibit Toxoplasma gondii Dihydrofolate reductase was tested 10090784
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 54.0 nM 7.27 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 54.0 nM 7.27 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 54.0 nM 7.27 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 54.0 nM 7.27 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 54.0 nM 7.27 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Toxopla... 7658454
Dihydrofolate reductase IC50 = 290.0 nM 6.54 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 290.0 nM 6.54 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 290.0 nM 6.54 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 290.0 nM 6.54 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 290.0 nM 6.54 The ability to inhibit rat liver Dihydrofolate reductase was tested 10090784
Dihydrofolate reductase IC50 = 290.0 nM 6.54 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat 7658454
Dihydrofolate reductase IC50 = 4600.0 nM 5.34 Inhibitory activity against purified DHFR (Dihydrofolate reductase) from Pneumoc... 7658454
Dihydrofolate reductase IC50 = 4600.0 nM 5.34 The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested 10090784
Dihydrofolate reductase IC50 = 4600.0 nM 5.34 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 4600.45 nM 5.34 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 4600.0 nM 5.34 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 4600.45 nM 5.34 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 8
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 4
7658454 10.1021/jm00018a027 Dihydrofolate reductase 2
10090784 10.1021/jm980572i Dihydrofolate reductase 2
7658454 10.1021/jm00018a027 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7658454 10.1021/jm00018a027 Dihydrofolate reductase; P. carinii vs rat 1
7658454 10.1021/jm00018a027 Dihydrofolate reductase; T. gondii vs rat 1
10090784 10.1021/jm980572i Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine