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Compound Detail

CHEMBL84457

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COc1ccccc1NCc1cnc2nc(N)nc(N)c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84457
Phase Preclinical
Structure Type MOL
InChI Key DGGYLBYPEWHPKL-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
2.12
ALogP
7
HBA
3
HBD
112.0
PSA (Ų)
0.68
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 C16H18N6O
MW 310.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.89

Activity Summary

IC50 15 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.13 7.836 7.4 5
Dihydrofolate reductase
CHEMBL1926
 IC50 7.16 7.022 68.9 5
Dihydrofolate reductase
CHEMBL2363
 IC50 7.1 6.902 80.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.4 nM 8.13 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 7.396 nM 8.13 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 23.0 nM 7.64 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 23.0 nM 7.64 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 23.0 nM 7.64 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 68.9 nM 7.16 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 68.9 nM 7.16 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 80.1 nM 7.1 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 80.09 nM 7.1 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 117.0 nM 6.93 Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc) 10395486
Dihydrofolate reductase IC50 = 117.0 nM 6.93 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 116.95 nM 6.93 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 169.0 nM 6.77 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 169.0 nM 6.77 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 169.01 nM 6.77 Inhibition of rat liver 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
10395486 10.1021/jm990079m Dihydrofolate reductase 2
10395486 10.1021/jm990079m Bifunctional dihydrofolate reductase-thymidylate synthase 1
10395486 10.1021/jm990079m Dihydrofolate reductase; P. carinii vs rat 1
10395486 10.1021/jm990079m Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine