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Compound Detail

CHEMBL4856883

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C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856883
Phase Preclinical
Structure Type MOL
InChI Key IABWDXKLHPEEBX-SZQRVLIRSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
2.15
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.74
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 C20H25ClN4O3
MW 404.90
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.25

Activity Summary

IC50 6 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.32 7.2667 48.0 3
Unchecked
CHEMBL612545
 IC50 7.21 7.21 62.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 6.3 6.3 506.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.89 5.89 1275.0 1

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 = 48.0 nM 7.32 In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of ... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 52.0 nM 7.28 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
Unchecked IC50 = 62.0 nM 7.21 In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 63.0 nM 7.2 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 506.0 nM 6.3 Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl... 33719441
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1275.0 nM 5.89 Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluor... 33719441

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 A disintegrin and metalloproteinase with thrombospondin motifs 4 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