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

CHEMBL2303717

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(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3OC4CO[C@@H](C)OC4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2303717
Phase Preclinical
Structure Type MOL
InChI Key UDWNSNOEUSVNOR-FBAFHJTDSA-N
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names

Molecular Properties

654.1
MW (Da)
0.71
ALogP
13
HBA
5
HBD
191.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36ClNO13
MW 654.07
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.81

Activity Summary

IC50 2 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HASMC
CHEMBL614150
 IC50 6.99 6.99 103.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.59 6.59 257.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HASMC IC50 = 103.0 nM 6.99 Concentration inducing 50% inhibition of Human aortic smooth muscle cell (HASMC)... 15125941
NON-PROTEIN TARGET IC50 = 257.0 nM 6.59 Concentration inducing 50% inhibition of human aortic endothelial cell (HAEC) pr... 15125941

Literature References

PubMed DOI Target Context # Activities
15125941 10.1016/j.bmcl.2004.03.049 ADMET 10
15125941 10.1016/j.bmcl.2004.03.049 HASMC 1
15125941 10.1016/j.bmcl.2004.03.049 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine