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Compound Detail

CHEMBL606362

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COc1ccccc1C(Cc1coc2nc(N)nc(N)c12)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606362
Phase Preclinical
Structure Type MOL
InChI Key FZTBMWCWXXNRIA-UHFFFAOYSA-N
7
Targets
10
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 -0.15

Activity Summary

IC50 7 meas. best 5.03
Ki 3 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 Ki 6.21 6.21 620.0 1
Dihydrofolate reductase
CHEMBL2363
 Ki 5.38 5.38 4200.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 5.28 5.28 5300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.03 5.03 9300.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.65 4.65 22200.0 1
A-431
CHEMBL614069
 IC50 4.56 4.56 27300.0 1
Dihydrofolate reductase
CHEMBL4564
 IC50 4.45 4.45 35400.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 4.41 4.41 39300.0 1
Unchecked
CHEMBL612545
 IC50 4.4 4.4 40000.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.2 4.2 62700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 620.0 nM 6.21 Competitive inhibition of mouse DHFR by enzyme kinetics assay in presence of var... 19748785
Dihydrofolate reductase Ki = 4200.0 nM 5.38 Inhibition of rat liver DHFR by enzyme kinetics assay in presence of variable DH... 19748785
Dihydrofolate reductase Ki = 5300.0 nM 5.28 Inhibition of human DHFR in presence of variable DHFA level by enzyme kinetics a... 19748785
NON-PROTEIN TARGET IC50 = 9300.0 nM 5.03 Antiangiogenic activity in chicken embryo chorioallantoic membrane assessed as i... 19748785
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 22200.0 nM 4.65 Inhibition of Toxoplasma gondii DHFR in presence of saturating levels of NADPH a... 19748785
A-431 IC50 = 27300.0 nM 4.56 Cytotoxicity against human A431 cells after 48 hrs by CYQUANT cell proliferation... 19748785
Dihydrofolate reductase IC50 = 35400.0 nM 4.45 Inhibition of mouse DHFR in presence of saturating levels of NADPH and DHFA 19748785
Dihydrofolate reductase IC50 = 39300.0 nM 4.41 Inhibition of rat liver DHFR in presence of saturating levels of NADPH and DHFA 19748785
Unchecked IC50 = 40000.0 nM 4.4 Inhibition of Pneumocystis carinii DHFR in presence of saturating levels of NADP... 19748785
Dihydrofolate reductase IC50 = 62700.0 nM 4.2 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 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 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 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine