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Compound Detail

CHEMBL572115

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CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572115
Phase Preclinical
Structure Type MOL
InChI Key VTGCWVJBSIBTPM-NVNXTCNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.3
MW (Da)
4.85
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.50
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 C18H13Cl2NO5S
MW 426.28
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.92

Activity Summary

EC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-M/beta-2
CHEMBL2111362
 EC50 4.87 4.87 13600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-M/beta-2 EC50 = 13600.0 nM 4.87 Agonist activity at CD11b/CD18 expressed in K562 cells assessed as increase in c... 19879752

Literature References

PubMed DOI Target Context # Activities
19879752 10.1016/j.bmcl.2009.10.077 Integrin alpha-M/beta-2 1
19879752 10.1016/j.bmcl.2009.10.077 Unchecked 1

Data from ChEMBL 36 via Core Engine