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Compound Detail

CHEMBL1935292

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Cc1cnc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1935292
Phase Preclinical
Structure Type MOL
InChI Key RMOHCLIILNDOTO-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.41
ALogP
6
HBA
2
HBD
109.5
PSA (Ų)
0.46
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 C21H20N2O5S2
MW 444.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 1.2 nM 8.92 Inhibition of human MMP-12 22153340

Literature References

PubMed DOI Target Context # Activities
22153340 10.1016/j.bmcl.2011.11.046 Unchecked 2
22153340 10.1016/j.bmcl.2011.11.046 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine