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

CHEMBL221161

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
Cc1ccc(C(=O)O)cc1NC(=O)Cc1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221161
Phase Preclinical
Structure Type MOL
InChI Key AINJJVVIFJLGGL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
1.99
ALogP
5
HBA
5
HBD
127.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO6
MW 317.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P-selectin
CHEMBL5378
 IC50 4.37 4.37 42800.0 1
L-selectin
CHEMBL3161
 IC50 4.19 4.19 64500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P-selectin IC50 = 42800.0 nM 4.37 Inhibition of human P-selectin after 2 hrs 17302397
L-selectin IC50 = 64500.0 nM 4.19 Inhibition of human L-selectin after 2 hrs 17302397

Literature References

PubMed DOI Target Context # Activities
17302397 10.1021/jm060536g HL-60 2
17302397 10.1021/jm060536g P-selectin 1
17302397 10.1021/jm060536g L-selectin 1
17302397 10.1021/jm060536g E-selectin 1

Data from ChEMBL 36 via Core Engine