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Compound Detail

CHEMBL4876618

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C[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1ccc(F)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876618
Phase Preclinical
Structure Type MOL
InChI Key WECKJJDCDPVTTO-XLEXHMCLSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
2.43
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 C22H23ClFN5O3
MW 459.91
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.33 7.33 47.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 6.43 6.43 368.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.43 6.43 368.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.51 5.51 3110.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.51 5.51 3110.0 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 = 47.0 nM 7.33 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 47.0 nM 7.33 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 = 368.0 nM 6.43 Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl... 33719441
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 368.0 nM 6.43 Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluor... 33719441
72 kDa type IV collagenase IC50 = 3113.0 nM 5.51 Inhibition of human recombinant MMP2 (AA34 to 660) assessed as cleavage of fluor... 33719441
72 kDa type IV collagenase IC50 = 3110.0 nM 5.51 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -
Matrix metalloproteinase-14 IC50 = 3110.0 nM 5.51 In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... -

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