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

CHEMBL6613

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
CCOC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6613
Phase Preclinical
Structure Type MOL
InChI Key IGQDOFBDHKOXGN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
1.05
ALogP
7
HBA
2
HBD
106.3
PSA (Ų)
0.81
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 C14H19N5O2
MW 289.34
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.38

Activity Summary

Ki 2 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 4.45 4.45 35481.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 35481.34 nM 4.45 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569

Literature References

PubMed DOI Target Context # Activities
28477572 10.1016/j.ejmech.2017.04.070 Unchecked 3
7241512 10.1021/jm00137a013 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 2
28477572 10.1016/j.ejmech.2017.04.070 Influenza A virus 2
28477572 10.1016/j.ejmech.2017.04.070 MDCK 2
28477572 10.1016/j.ejmech.2017.04.070 Coxsackievirus B4 2
28477572 10.1016/j.ejmech.2017.04.070 Vesicular stomatitis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Respiratory syncytial virus 1
28477572 10.1016/j.ejmech.2017.04.070 Vero 1
28477572 10.1016/j.ejmech.2017.04.070 Yellow fever virus 1
28477572 10.1016/j.ejmech.2017.04.070 Punta Toro virus 1
28477572 10.1016/j.ejmech.2017.04.070 Sindbis virus 1
28477572 10.1016/j.ejmech.2017.04.070 Mammalian orthoreovirus 1 1
28477572 10.1016/j.ejmech.2017.04.070 Human respirovirus 3 1
28477572 10.1016/j.ejmech.2017.04.070 HeLa 1
6737433 10.1021/jm00373a016 Dihydrofolate reductase 1
28477572 10.1016/j.ejmech.2017.04.070 Influenza B virus 1
3882967 10.1021/jm00381a013 Dihydrofolate reductase type 1 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1
6694162 10.1021/jm00368a007 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine