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Compound Detail

CHEMBL4874226

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O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(c2ccccn2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874226
Phase Preclinical
Structure Type MOL
InChI Key ZAZABNIPHQNPKB-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.3
MW (Da)
2.55
ALogP
5
HBA
2
HBD
94.6
PSA (Ų)
0.67
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 C21H21Cl2N5O3
MW 462.34
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.25

Activity Summary

IC50 5 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.6 7.53 25.0 3
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.32 5.945 479.0 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 = 25.0 nM 7.6 In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... -
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 30.0 nM 7.52 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 33.5 nM 7.47 In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of ... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 479.0 nM 6.32 In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2709.0 nM 5.57 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 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