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Compound Detail

CHEMBL491084

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Cc1cc(OCc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491084
Phase Preclinical
Structure Type MOL
InChI Key VMQGJUBJOLUGES-PMACEKPBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
4.37
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.40
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 C25H27N3O4
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 8.0 nM 8.1 Inhibition of TACE 19095454

Literature References

PubMed DOI Target Context # Activities
19095454 10.1016/j.bmc.2008.11.067 Disintegrin and metalloproteinase domain-containing protein 17 1
19095454 10.1016/j.bmc.2008.11.067 Unchecked 1

Data from ChEMBL 36 via Core Engine