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Compound Detail

CHEMBL115788

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COc1cc(N(C=O)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115788
Phase Preclinical
Structure Type MOL
InChI Key NVXBRAPCGLNLDM-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
1.69
ALogP
9
HBA
2
HBD
138.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N6O4
MW 398.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.20

Activity Summary

IC50 10 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.89 7.89 13.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.96 6.96 109.9 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.26 6.26 549.5 3
CCRF-CEM
CHEMBL382
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 13.0 nM 7.89 Inhibition of Toxoplasma gondii dihydrofolate reductase 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 13.0 nM 7.89 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 13.0 nM 7.89 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 110.0 nM 6.96 Inhibition of rat liver dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 110.0 nM 6.96 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 109.9 nM 6.96 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 550.0 nM 6.26 Inhibition of Pneumocystis carinii dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 550.0 nM 6.26 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 549.54 nM 6.26 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
CCRF-CEM IC50 = 610.0 nM 6.21 Inhibitory concentration required to decrease cell viability in cell growth cult... 8230134

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8230134 10.1021/jm00074a026 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8230134 10.1021/jm00074a026 Bifunctional dihydrofolate reductase-thymidylate synthase 1
8230134 10.1021/jm00074a026 Toxoplasma gondii 1
8230134 10.1021/jm00074a026 HCT-116 1
8230134 10.1021/jm00074a026 NON-PROTEIN TARGET 1
8230134 10.1021/jm00074a026 ACHN 1
8230134 10.1021/jm00074a026 MCF7S 1
8230134 10.1021/jm00074a026 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine