Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL610181

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610181
Phase Preclinical
Structure Type MOL
InChI Key JXICVPBZQSPDOK-VQHVLOKHSA-N
8
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 7.1
Ki 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.1 7.1 80.0 1
Dihydrofolate reductase
CHEMBL4564
 Ki 6.8 6.8 160.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 5.8 5.8 1600.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.4 5.4 4000.0 1
Dihydrofolate reductase
CHEMBL2363
 Ki 5.34 5.34 4600.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.99 4.99 10300.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.89 4.89 12800.0 1
Dihydrofolate reductase
CHEMBL4564
 IC50 4.84 4.84 14500.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.79 4.79 16400.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.73 4.73 18500.0 1
Unchecked
CHEMBL612545
 IC50 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 80.0 nM 7.1 Antiangiogenic activity in chicken embryo chorioallantoic membrane assessed as i... 19748785
Dihydrofolate reductase Ki = 160.0 nM 6.8 Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of var... 19748785
Dihydrofolate reductase Ki = 1600.0 nM 5.8 Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics a... 19748785
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 4000.0 nM 5.4 Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH a... 19748785
Dihydrofolate reductase Ki = 4600.0 nM 5.34 Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DH... 19748785
Vascular endothelial growth factor receptor 2 IC50 = 10300.0 nM 4.99 Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA 19748785
Platelet-derived growth factor receptor beta IC50 = 12800.0 nM 4.89 Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine ELISA 19748785
Dihydrofolate reductase IC50 = 14500.0 nM 4.84 Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA 19748785
Dihydrofolate reductase IC50 = 16400.0 nM 4.79 Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA 19748785
Dihydrofolate reductase IC50 = 18500.0 nM 4.73 Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA 19748785
Unchecked IC50 = 77000.0 nM 4.11 Inhibition of Pneumocystis carinii DHFR in presence of saturating levels of NADP... 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 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 A-431 1
19748785 10.1016/j.bmc.2009.08.044 Bifunctional dihydrofolate reductase-thymidylate synthase 1
19748785 10.1016/j.bmc.2009.08.044 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine