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Compound Detail

CHEMBL594339

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

Basic Information

ChEMBL ID CHEMBL594339
Phase Preclinical
Structure Type MOL
InChI Key AYLKSELOGWVDPG-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.77
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.71
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 C19H24N4O2
MW 340.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.24

Activity Summary

IC50 8 meas. best 5.25
Ki 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 Ki 6.11 6.11 780.0 1
Dihydrofolate reductase
CHEMBL2363
 Ki 5.4 5.4 4000.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 5.34 5.34 4600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.25 5.25 5600.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.81 4.81 15400.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 4.76 4.76 17400.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.46 4.46 34500.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.38 4.38 42100.0 1
Dihydrofolate reductase
CHEMBL4564
 IC50 4.35 4.35 44500.0 1
Unchecked
CHEMBL612545
 IC50 4.35 4.35 45100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 780.0 nM 6.11 Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of var... 19748785
Dihydrofolate reductase Ki = 4000.0 nM 5.4 Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DH... 19748785
Dihydrofolate reductase Ki = 4600.0 nM 5.34 Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics a... 19748785
NON-PROTEIN TARGET IC50 = 5600.0 nM 5.25 Antiangiogenic activity in chicken embryo chorioallantoic membrane assessed as i... 19748785
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 15400.0 nM 4.81 Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH a... 19748785
Platelet-derived growth factor receptor beta IC50 = 17400.0 nM 4.76 Inhibition of PDGFRbeta in human SF539 cells by phosphotyrosine ELISA 19748785
Dihydrofolate reductase IC50 = 34500.0 nM 4.46 Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA 19748785
Dihydrofolate reductase IC50 = 42100.0 nM 4.38 Inhibition of human DHFR in presence of saturating levels of NADPH and DHFA 19748785
Dihydrofolate reductase IC50 = 44500.0 nM 4.35 Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA 19748785
Unchecked IC50 = 45100.0 nM 4.35 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 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
19748785 10.1016/j.bmc.2009.08.044 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine