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Compound Detail

CHEMBL337603

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COc1ccc(N(C)c2ccc3nc(N)nc(N)c3n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337603
Phase Preclinical
Structure Type MOL
InChI Key NEYWXHQYBGGVGI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.97
ALogP
8
HBA
2
HBD
112.4
PSA (Ų)
0.75
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 C16H18N6O2
MW 326.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.66

Activity Summary

IC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 9.4 9.4 0.4 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 9.06 9.06 0.9 1
Dihydrofolate reductase
CHEMBL1926
 IC50 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 0.4 nM 9.4 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 9804692
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.88 nM 9.06 Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondi... 9804692
Dihydrofolate reductase IC50 = 2.3 nM 8.64 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 SF-539 2
9804692 10.1021/jm980206z SF-295 2
9804692 10.1021/jm980206z SF-268 2
9804692 10.1021/jm980206z KM12 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-H322M 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 MOLT-4 2

Data from ChEMBL 36 via Core Engine