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Compound Detail

CHEMBL4878543

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CC1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4878543
Phase Preclinical
Structure Type MOL
InChI Key CHCALBSIHBKKCQ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.8
MW (Da)
1.37
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21ClN4O3
MW 364.83
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.34

Activity Summary

IC50 8 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 6.63 6.334 233.0 5
Unchecked
CHEMBL612545
 IC50 6.49 6.49 323.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.83 5.71 1480.0 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 = 233.0 nM 6.63 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 = 287.0 nM 6.54 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
Unchecked IC50 = 323.0 nM 6.49 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 = 486.0 nM 6.31 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 = 527.0 nM 6.28 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 1224.0 nM 5.91 Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub... 33719441
72 kDa type IV collagenase IC50 = 1480.0 nM 5.83 In Vitro Assay: MMP2: Protocol 1: The basis for the assay is the cleavage of the... -
72 kDa type IV collagenase IC50 = 2560.0 nM 5.59 In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the... -

Literature References

PubMed DOI Target Context # Activities
33719441 10.1021/acs.jmedchem.0c02008 A disintegrin and metalloproteinase with thrombospondin motifs 5 3
33719441 10.1021/acs.jmedchem.0c02008 Unchecked 1
33719441 10.1021/acs.jmedchem.0c02008 ADMET 1

Data from ChEMBL 36 via Core Engine