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Compound Detail

CHEMBL141160

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COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141160
Phase Preclinical
Structure Type MOL
InChI Key FSHSYLTWZAFRLK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
1.97
ALogP
7
HBA
2
HBD
103.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N6O
MW 296.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 8.17 8.17 6.8 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.07 8.07 8.6 1
Dihydrofolate reductase
CHEMBL1926
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 6.8 nM 8.17 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 9804692
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 8.6 nM 8.07 Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondi... 9804692
Dihydrofolate reductase IC50 = 220.0 nM 6.66 Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis car... 9804692

Literature References

PubMed DOI Target Context # Activities
9804692 10.1021/jm980206z HCT-116 2
9804692 10.1021/jm980206z OVCAR-8 2
9804692 10.1021/jm980206z IGROV-1 2
9804692 10.1021/jm980206z SK-MEL-5 2
9804692 10.1021/jm980206z M14 2
9804692 10.1021/jm980206z SNB-19 2
9804692 10.1021/jm980206z CAKI-1 2
9804692 10.1021/jm980206z SF-295 2
9804692 10.1021/jm980206z SF-268 2
9804692 10.1021/jm980206z UO-31 2
9804692 10.1021/jm980206z HCT-15 2
9804692 10.1021/jm980206z Dihydrofolate reductase 2
9804692 10.1021/jm980206z NCI-H522 2
9804692 10.1021/jm980206z NCI-H460 2
9804692 10.1021/jm980206z NCI/ADR-RES 2
9804692 10.1021/jm980206z NCI-H23 2
9804692 10.1021/jm980206z A549 2
9804692 10.1021/jm980206z SR 2
9804692 10.1021/jm980206z RPMI-8226 2
9804692 10.1021/jm980206z DU-145 2

Data from ChEMBL 36 via Core Engine