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Compound Detail

CHEMBL220254

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O=C(O)Cc1cccc(-c2ccccc2OC(=O)c2cc(O)c(O)c(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220254
Phase Preclinical
Structure Type MOL
InChI Key LBGKJHAXPFBMEW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.32
ALogP
6
HBA
4
HBD
124.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16O7
MW 380.35
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.19

Activity Summary

IC50 2 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P-selectin
CHEMBL5378
 IC50 6.06 6.06 870.0 1
L-selectin
CHEMBL3161
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P-selectin IC50 = 870.0 nM 6.06 Inhibition of human P-selectin after 2 hrs 17302397
L-selectin IC50 = 1500.0 nM 5.82 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