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Compound Detail

CHEMBL188414

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CC(C)C(NC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188414
Phase Preclinical
Structure Type MOL
InChI Key IGLVFZBSZQBERJ-SFQUDFHCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.82
ALogP
3
HBA
3
HBD
95.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21FN2O4
MW 384.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 12
CHEMBL5030
 IC50 7.39 7.39 40.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 12 IC50 = 40.5 nM 7.39 Inhibition of A disintegrin and metalloprotease domain 12 (ADAM12) binding in ce... 15546732

Literature References

PubMed DOI Target Context # Activities
15546732 10.1016/j.bmcl.2004.09.082 Disintegrin and metalloproteinase domain-containing protein 12 1
15546732 10.1016/j.bmcl.2004.09.082 Disintegrin and metalloproteinase domain-containing protein 9 1
15546732 10.1016/j.bmcl.2004.09.082 Disintegrin and metalloproteinase domain-containing protein 10 1
15546732 10.1016/j.bmcl.2004.09.082 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine