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

CHEMBL3731901

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
CCNc1nc2cc(OC)c(Cl)cc2nc1NC(C)CCCN(CC)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3731901
Phase Preclinical
Structure Type MOL
InChI Key IHZDAOVTULYOLJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.0
MW (Da)
4.65
ALogP
6
HBA
2
HBD
62.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32ClN5O
MW 393.96
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphoglycerate kinase 1
CHEMBL2886
 IC50 6.29 6.29 515.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphoglycerate kinase 1 IC50 = 515.0 nM 6.29 Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphogl... -

Data from ChEMBL 36 via Core Engine