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Compound Detail

CHEMBL53903

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COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53903
Phase Preclinical
Structure Type MOL
InChI Key WRDIIGHJSQOTJF-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.27
ALogP
7
HBA
3
HBD
112.0
PSA (Ų)
0.51
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 C20H20N6O
MW 360.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 10 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.64 7.64 23.0 3
Toxoplasma gondii
CHEMBL612888
 IC50 7.4 7.4 40.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 7.39 7.39 41.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 7.27 7.27 54.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 23.0 nM 7.64 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
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
Toxoplasma gondii IC50 = 40.0 nM 7.4 Inhibitory activity against cultured Toxoplasma gondii 7752201
Dihydrofolate reductase IC50 = 41.0 nM 7.39 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii 7752201
Dihydrofolate reductase IC50 = 41.0 nM 7.39 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 41.0 nM 7.39 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 54.0 nM 7.27 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 54.0 nM 7.27 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 54.0 nM 7.27 Inhibition of rat liver dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7752201 10.1021/jm00010a022 Dihydrofolate reductase 2
7752201 10.1021/jm00010a022 HCT-116 1
7752201 10.1021/jm00010a022 SK-MEL-5 1
7752201 10.1021/jm00010a022 LOX IMVI 1
7752201 10.1021/jm00010a022 U-251 1
7752201 10.1021/jm00010a022 SF-295 1
7752201 10.1021/jm00010a022 SF-268 1
7752201 10.1021/jm00010a022 SW-620 1
7752201 10.1021/jm00010a022 HT-29 1
7752201 10.1021/jm00010a022 HCT-15 1
7752201 10.1021/jm00010a022 NCI-H460 1
7752201 10.1021/jm00010a022 NCI-H322M 1
7752201 10.1021/jm00010a022 A549 1
7752201 10.1021/jm00010a022 SR 1
7752201 10.1021/jm00010a022 MOLT-4 1
7752201 10.1021/jm00010a022 K562 1
7752201 10.1021/jm00010a022 CCRF-CEM 1
7752201 10.1021/jm00010a022 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine