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Compound Detail

CHEMBL4211663

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CCCCC[C@@H](C(=O)NCNC(=O)c1cc2cccc(OC)c2o1)[C@H](CC)N(O)C=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211663
Phase Preclinical
Structure Type MOL
InChI Key CXJYUNWTZNVKKT-SJORKVTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.07
ALogP
6
HBA
3
HBD
121.1
PSA (Ų)
0.15
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N3O6
MW 433.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.01

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 200.0 nM 6.7 Inhibition of MMP12 (unknown origin) 30034610

Literature References

PubMed DOI Target Context # Activities
30034610 10.1021/acsmedchemlett.8b00173 Bone morphogenetic protein 1 1
30034610 10.1021/acsmedchemlett.8b00173 Macrophage metalloelastase 1

Data from ChEMBL 36 via Core Engine