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Compound Detail

CHEMBL606039

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COc1ccccc1/C(C)=C\c1coc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606039
Phase Preclinical
Structure Type MOL
InChI Key JXICVPBZQSPDOK-CLFYSBASSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
2.96
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.77
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 C16H16N4O2
MW 296.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.44

Activity Summary

IC50 8 meas. best 5.72
Ki 3 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 Ki 7.21 7.21 62.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 6.3 6.3 500.0 1
Dihydrofolate reductase
CHEMBL2363
 Ki 5.96 5.96 1100.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 5.72 5.72 1900.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.41 5.41 3940.0 1
Dihydrofolate reductase
CHEMBL4564
 IC50 5.41 5.41 3900.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.99 4.99 10190.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.75 17800.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.52 4.52 30300.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 62.0 nM 7.21 Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of var... 19748785
Dihydrofolate reductase Ki = 500.0 nM 6.3 Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics a... 19748785
Dihydrofolate reductase Ki = 1100.0 nM 5.96 Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DH... 19748785
Dihydrofolate reductase IC50 = 1900.0 nM 5.72 Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA 19748785
Dihydrofolate reductase IC50 = 3900.0 nM 5.41 Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA 19748785
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 3940.0 nM 5.41 Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH a... 19748785
Dihydrofolate reductase IC50 = 10190.0 nM 4.99 Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA 19748785
NON-PROTEIN TARGET IC50 = 17800.0 nM 4.75 Antiangiogenic activity in chicken embryo chorioallantoic membrane assessed as i... 19748785
Unchecked IC50 = 30000.0 nM 4.52 Inhibition of Pneumocystis carinii DHFR in presence of saturating levels of NADP... 19748785
Vascular endothelial growth factor receptor 2 IC50 = 30300.0 nM 4.52 Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA 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 Bifunctional dihydrofolate reductase-thymidylate synthase 1
19748785 10.1016/j.bmc.2009.08.044 NON-PROTEIN TARGET 1
19748785 10.1016/j.bmc.2009.08.044 Vascular endothelial growth factor receptor 2 1
19748785 10.1016/j.bmc.2009.08.044 Platelet-derived growth factor receptor beta 1
19748785 10.1016/j.bmc.2009.08.044 Epidermal growth factor receptor 1
19748785 10.1016/j.bmc.2009.08.044 A-431 1

Data from ChEMBL 36 via Core Engine