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Compound Detail

CHEMBL605413

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CCCC(Cc1coc2nc(N)nc(N)c12)c1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605413
Phase Preclinical
Structure Type MOL
InChI Key YGUDCFAGRCRLHT-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.52
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.72
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 C18H22N4O2
MW 326.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.08

Activity Summary

IC50 7 meas. best 5.66
Ki 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 5.66 5.66 2200.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 5.6 5.6 2500.0 1
Dihydrofolate reductase
CHEMBL4564
 Ki 5.55 5.55 2800.0 1
Dihydrofolate reductase
CHEMBL2363
 Ki 5.48 5.48 3300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.93 4.93 11700.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.59 4.59 25900.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.52 4.52 30000.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.51 4.51 30800.0 1
Unchecked
CHEMBL612545
 IC50 4.37 4.37 42500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2200.0 nM 5.66 Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA 19748785
Dihydrofolate reductase Ki = 2500.0 nM 5.6 Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics a... 19748785
Dihydrofolate reductase Ki = 2800.0 nM 5.55 Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of var... 19748785
Dihydrofolate reductase Ki = 3300.0 nM 5.48 Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DH... 19748785
NON-PROTEIN TARGET IC50 = 11700.0 nM 4.93 Antiangiogenic activity in chicken embryo chorioallantoic membrane assessed as i... 19748785
Dihydrofolate reductase IC50 = 25900.0 nM 4.59 Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA 19748785
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 30000.0 nM 4.52 Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH a... 19748785
Dihydrofolate reductase IC50 = 30800.0 nM 4.51 Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA 19748785
Unchecked IC50 = 42500.0 nM 4.37 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 Epidermal growth factor receptor 1
19748785 10.1016/j.bmc.2009.08.044 NON-PROTEIN TARGET 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