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Compound Detail

CHEMBL4863614

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C[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863614
Phase Preclinical
Structure Type MOL
InChI Key SYFMYEKYZWQZLV-XLEXHMCLSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
2.94
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Cl2N5O3
MW 476.36
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.23

Activity Summary

IC50 4 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.34 7.34 46.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.77 6.265 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 46.0 nM 7.34 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 46.0 nM 7.34 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 170.0 nM 6.77 Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluor... 33719441
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1740.0 nM 5.76 In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... -

Literature References

PubMed DOI Target Context # Activities
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 5 1
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 1 1
33719441 10.1021/acs.jmedchem.0c02008 72 kDa type IV collagenase 1
33719441 10.1021/acs.jmedchem.0c02008 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine