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

CHEMBL4072835

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
CC(C)(C)c1cc(=O)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072835
Phase Preclinical
Structure Type MOL
InChI Key XTGLAQYHMSHHIW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.12
ALogP
6
HBA
1
HBD
70.7
PSA (Ų)
0.89
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 C20H26N4O3
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dCTP pyrophosphatase 1
CHEMBL3769292
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dCTP pyrophosphatase 1 IC50 = 1100.0 nM 5.96 Inhibition of human dCTPase 1 28687206

Literature References

PubMed DOI Target Context # Activities
28687206 10.1016/j.bmcl.2017.06.038 dCTP pyrophosphatase 1 2

Data from ChEMBL 36 via Core Engine