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Compound Detail

CHEMBL220208

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O=C(O)Cc1ccc(-c2ccccc2NC(=O)CCCc2cc(O)c(O)c(O)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220208
Phase Preclinical
Structure Type MOL
InChI Key RFNMJKDVASSNQO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
4.12
ALogP
6
HBA
5
HBD
127.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21NO6S
MW 427.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E-selectin
CHEMBL3890
 IC50 4.28 4.28 52400.0 1
P-selectin
CHEMBL5378
 IC50 4.27 4.27 53900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E-selectin IC50 = 52400.0 nM 4.28 Inhibition of human E-selectin after 2 hrs 17302397
P-selectin IC50 = 53900.0 nM 4.27 Inhibition of human P-selectin after 2 hrs 17302397

Literature References

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

Data from ChEMBL 36 via Core Engine