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Compound Detail

CHEMBL604879

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CCCCC(=Cc1coc2nc(=N)[nH]c(N)c12)c1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL604879
Phase Preclinical
Structure Type MOL
InChI Key OJEFVGFDNJBOHB-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.96
ALogP
5
HBA
3
HBD
100.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O2
MW 338.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.08

Activity Summary

IC50 7 meas. best 5.7
Ki 3 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 Ki 6.26 6.26 550.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.7 5.7 2000.0 1
Dihydrofolate reductase
CHEMBL2363
 Ki 5.5 5.5 3200.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 5.37 5.37 4300.0 1
Unchecked
CHEMBL612545
 IC50 4.59 4.59 25900.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.52 4.52 29900.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.52 4.52 30300.0 1
Dihydrofolate reductase
CHEMBL4564
 IC50 4.51 4.51 31200.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.48 4.48 33300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 550.0 nM 6.26 Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of var... 19748785
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 Antiangiogenic activity in chicken embryo chorioallantoic membrane assessed as i... 19748785
Dihydrofolate reductase Ki = 3200.0 nM 5.5 Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DH... 19748785
Dihydrofolate reductase Ki = 4300.0 nM 5.37 Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics a... 19748785
Unchecked IC50 = 25900.0 nM 4.59 Inhibition of Pneumocystis carinii DHFR in presence of saturating levels of NADP... 19748785
Dihydrofolate reductase IC50 = 29900.0 nM 4.52 Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA 19748785
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30300.0 nM 4.52 Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH a... 19748785
Dihydrofolate reductase IC50 = 31200.0 nM 4.51 Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA 19748785
Dihydrofolate reductase IC50 = 33300.0 nM 4.48 Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA 19748785

Literature References

PubMed DOI Target Context # Activities
19748785 10.1016/j.bmc.2009.08.044 Dihydrofolate reductase 6
19748785 10.1016/j.bmc.2009.08.044 Unchecked 3
19748785 10.1016/j.bmc.2009.08.044 NON-PROTEIN TARGET 1
19748785 10.1016/j.bmc.2009.08.044 Epidermal growth factor receptor 1
19748785 10.1016/j.bmc.2009.08.044 Bifunctional dihydrofolate reductase-thymidylate synthase 1
19748785 10.1016/j.bmc.2009.08.044 Platelet-derived growth factor receptor beta 1
19748785 10.1016/j.bmc.2009.08.044 Vascular endothelial growth factor receptor 2 1
19748785 10.1016/j.bmc.2009.08.044 A-431 1

Data from ChEMBL 36 via Core Engine