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Compound Detail

CHEMBL569007

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Cc1cccc(NC(=O)CN2C(=O)/C(=C/c3ccc(Cc4ccco4)o3)SC2=S)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569007
Phase Preclinical
Structure Type MOL
InChI Key XVUIMNMSEIKAEO-UNOMPAQXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
4.61
ALogP
6
HBA
1
HBD
75.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2O4S2
MW 438.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.14

Activity Summary

EC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-M/beta-2
CHEMBL2111362
 EC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-M/beta-2 EC50 = 18000.0 nM 4.75 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

Data from ChEMBL 36 via Core Engine