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

CHEMBL485322

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
Cc1cn(Cc2ccc(C#CCCO)cc2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485322
Phase Preclinical
Structure Type MOL
InChI Key GHOBWEVUPWSUIV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
0.63
ALogP
4
HBA
2
HBD
75.1
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 C16H16N2O3
MW 284.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.71

Activity Summary

Ki 2 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 Ki 4.16 4.115 70000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase Ki = 70000.0 nM 4.16 Inhibition of Mycobacterium tuberculosis recombinant TMPK 18467107
Thymidylate kinase Ki = 86000.0 nM 4.07 Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by p... -

Literature References

PubMed DOI Target Context # Activities
18467107 10.1016/j.bmc.2008.04.045 Thymidylate kinase 1
18467107 10.1016/j.bmc.2008.04.045 Vero 1

Data from ChEMBL 36 via Core Engine