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Compound Detail

CHEMBL1288060

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COc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288060
Phase Preclinical
Structure Type MOL
InChI Key VRGMRKNAXIYVGL-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
1.29
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O5
MW 405.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.21

Activity Summary

Ki 1 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 9.39 9.39 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 0.41 nM 9.39 Inhibition of TACE 21106451

Literature References

PubMed DOI Target Context # Activities
21106451 10.1016/j.bmcl.2010.10.081 Disintegrin and metalloproteinase domain-containing protein 17 1
21106451 10.1016/j.bmcl.2010.10.081 Blood 1

Data from ChEMBL 36 via Core Engine