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Compound Detail

CHEMBL23705

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COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23705
Phase Preclinical
Structure Type MOL
InChI Key RONZFRBULXXYSS-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.15
ALogP
8
HBA
2
HBD
112.4
PSA (Ų)
0.72
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 C18H22N6O2
MW 354.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

IC50 14 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.42 7.385 38.0 4
Dihydrofolate reductase
CHEMBL2363
 IC50 6.64 6.52 230.0 4
Toxoplasma gondii
CHEMBL612888
 IC50 6.52 6.14 300.0 2
Dihydrofolate reductase
CHEMBL1926
 IC50 6.46 6.3325 350.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 38.0 nM 7.42 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 38.0 nM 7.42 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 38.0 nM 7.42 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 53.0 nM 7.28 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 230.0 nM 6.64 Inhibitory activity against rat liver dihydrofolate reductase 8632434
Toxoplasma gondii IC50 = 300.0 nM 6.52 Inhibition of Toxoplasma gondii cell growth 8632434
Dihydrofolate reductase IC50 = 330.0 nM 6.48 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 330.0 nM 6.48 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 329.61 nM 6.48 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 350.0 nM 6.46 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase 8632434
Dihydrofolate reductase IC50 = 510.0 nM 6.29 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii 7752201
Dihydrofolate reductase IC50 = 510.0 nM 6.29 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 510.04 nM 6.29 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Toxoplasma gondii IC50 = 1730.0 nM 5.76 Inhibitory activity against cultured Toxoplasma gondii 7752201

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
7752201 10.1021/jm00010a022 Dihydrofolate reductase 2
8632434 10.1021/jm950760y Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7752201 10.1021/jm00010a022 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7752201 10.1021/jm00010a022 Toxoplasma gondii 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; P. carinii vs rat 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; T. gondii vs rat 1
7752201 10.1021/jm00010a022 Unchecked 1
8632434 10.1021/jm950760y Bifunctional dihydrofolate reductase-thymidylate synthase 1
8632434 10.1021/jm950760y Toxoplasma gondii 1
8632434 10.1021/jm950760y Dihydrofolate reductase; P. carinii vs rat 1
8632434 10.1021/jm950760y Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine